CAS 2152677-40-0

1 2D Structure

CAS 2152677-40-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;hydrochloride

2.1.2 InChI

InChI=1S/C12H14ClN3.ClH/c1-9(2)16-11(5-7-15-16)12-10(8-13)4-3-6-14-12;/h3-7,9H,8H2,1-2H3;1H

2.1.3 InChI Key

UKTHRMMETXCGBZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)N1C(=CC=N1)C2=C(C=CC=N2)CCl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1446321-95-4

2. 3-(chloromethyl)-2-(2-isopropylpyrazol-3-yl)pyridine Hcl

3. 2152677-40-0

4. Schembl15068393

5. Ukthrmmetxcgbz-uhfffaoysa-n

6. Bs-34652

7. Ft-0754814

8. F90131

9. A936846

10. 3-(chloromethyl)-2-(2-isopropylpyrazol-3-yl)pyridinehcl

11. 3-(chloromethyl)-2-(1-isopropyl-1h-pyrazol-5-yl)pyridine Hcl

12. 3-(chloromethyl)-2-(2-isopropylpyrazol-3-yl)pyridine Hydrochloride

13. 3-(chloromethyl)-2-(1-isopropyl-1h-pyrazol-5-yl)pyridin-1-ium Chloride

14. 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;hydrochloride

15. 3-(chloromethyl)-2-[1-(propan-2-yl)-1h-pyrazol-5-yl]pyridine Hydrochloride

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅Cl₂N₃
Molecular Weight	272.17 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	30.7
Heavy Atom Count	17
Formal Charge	0
Complexity	222
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	2

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