1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide

2.1.2 InChI

InChI=1S/C16H15N5O/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18/h2-9H,1H3,(H4,17,18,20,22)

2.1.3 InChI Key

WVROWPPEIMRGAB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=C(C=N1)C2=CC=CC3=C2C=CC(=C3)C(=O)N=C(N)N

2.2 Other Identifiers

2.2.1 UNII

M9C27TI12U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bit225

2. N-(5-(1-methyl-1h-pyrazol-4-yl)-napthalene-2-carbonyl)guanidine

2.3.2 Depositor-Supplied Synonyms

1. Bit225

2. Bit-225

3. 917909-71-8

4. M9c27ti12u

5. N-carbamimidoyl-5-(1-methyl-1h-pyrazol-4-yl)-2-naphthamide

6. Unii-m9c27ti12u

7. Schembl3109704

8. Chembl1242296

9. Dtxsid401031931

10. Zinc43151503

11. N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide

12. Sb16851

13. Db-119731

14. 5-(1-methyl-1h-pyrazol-4-yl)-2-naphthoylguanidine

15. Q18355839

16. N-carbamimidoyl-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide

17. 1097732-90-5

2.4 Create Date

2007-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅N₅O
Molecular Weight	293.32 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	293.12766012 g/mol
Monoisotopic Mass	293.12766012 g/mol
Topological Polar Surface Area	99.3 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	448
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

BIT225