2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile

C17H18ClN5S — CID 141292670

IUPAC2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile
SMILESCN[C@@H]1SC=CN1C(C)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C17H18ClN5S/c1-12(23-7-8-24-17(23)20-2)11-22-6-5-16(21-22)13-3-4-14(10-19)15(18)9-13/h3-9,12,17,20H,11H2,1-2H3/t12?,17-/m0/s1
InChIKeyQJMQMXCLJKJQCB-TYJDENFWSA-N
MW359.89 g/mol
LogP3.49
Rot. Bonds5

About 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile

2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile (PubChem CID 141292670) has the molecular formula C17H18ClN5S and a molecular weight of 359.89 g/mol. Its IUPAC name is 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile
PubChem CID141292670
Molecular FormulaC17H18ClN5S
Molecular Weight359.89 g/mol
Exact Mass359.10
IUPAC Name2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile
SMILESCN[C@@H]1SC=CN1C(C)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C17H18ClN5S/c1-12(23-7-8-24-17(23)20-2)11-22-6-5-16(21-22)13-3-4-14(10-19)15(18)9-13/h3-9,12,17,20H,11H2,1-2H3/t12?,17-/m0/s1
InChIKeyQJMQMXCLJKJQCB-TYJDENFWSA-N
XLogP3.49
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile
CID 141292706
2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile
CID 123413831
4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
CID 141292690
4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride
CID 70656036
1-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazole-3-carboxamide
CID 175203286
4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
CID 155550080
4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
CID 67171193
4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile
CID 141292745
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70656026
2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
CID 70656082
2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
CID 134414375
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyridine-2-carboxamide
CID 70656387

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile (CID 141292670) is 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile is CN[C@@H]1SC=CN1C(C)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is QJMQMXCLJKJQCB-TYJDENFWSA-N. The full InChI is InChI=1S/C17H18ClN5S/c1-12(23-7-8-24-17(23)20-2)11-22-6-5-16(21-22)13-3-4-14(10-19)15(18)9-13/h3-9,12,17,20H,11H2,1-2H3/t12?,17-/m0/s1.
What are the key properties of 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 359.89 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 141292670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).