1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid

2.1.2 InChI

InChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22)

2.1.3 InChI Key

JLQQRYOWGCIMMZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)N1C=C(C2=C1C=CC(=C2)N3C=C(C=N3)C(=O)O)C#N

2.2 Other Identifiers

2.2.1 UNII

WZ0PYQ6VLU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tigulixostat [inn]

2. Wz0pyq6vlu

3. Lc350189

4. Lc-350189

5. 1287766-55-5

6. 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic Acid

7. 1h-pyrazole-4-carboxylic Acid, 1-(3-cyano-1-(1-methylethyl)-1h-indol-5-yl)-

8. Unii-wz0pyq6vlu

9. Schembl1647151

10. Chembl3652780

11. Bdbm121531

12. Cs-0213580

13. Us8729273, 1

2.4 Create Date

2011-04-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄N₄O₂
Molecular Weight	294.31 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	294.11167570 g/mol
Monoisotopic Mass	294.11167570 g/mol
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	486
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

Tigulixostat