3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C17H13ClN4OS — CID 56687388

IUPAC3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cnn(Cc3ccccc3Cl)c2)n1
InChIInChI=1S/C17H13ClN4OS/c1-11-10-24-17(21-11)14(6-19)16(23)13-7-20-22(9-13)8-12-4-2-3-5-15(12)18/h2-5,7,9-10,14H,8H2,1H3
InChIKeyOXQZCGZMJWVRAZ-UHFFFAOYSA-N
MW356.84 g/mol
LogP3.84
Rot. Bonds5

About 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 56687388) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID56687388
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cnn(Cc3ccccc3Cl)c2)n1
InChIInChI=1S/C17H13ClN4OS/c1-11-10-24-17(21-11)14(6-19)16(23)13-7-20-22(9-13)8-12-4-2-3-5-15(12)18/h2-5,7,9-10,14H,8H2,1H3
InChIKeyOXQZCGZMJWVRAZ-UHFFFAOYSA-N
XLogP3.84
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952408
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981862
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 40984819
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethyl)phenyl]pyrazole-4-carboxamide
CID 39724720
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide
CID 134016060
(2S)-3-(6-ethylsulfanyl-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95352714

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 56687388) is 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc(C(C#N)C(=O)c2cnn(Cc3ccccc3Cl)c2)n1.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is OXQZCGZMJWVRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-11-10-24-17(21-11)14(6-19)16(23)13-7-20-22(9-13)8-12-4-2-3-5-15(12)18/h2-5,7,9-10,14H,8H2,1H3.
What are the key properties of 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 356.84 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 56687388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).