1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile

C21H13ClN4OS — CID 177409348

IUPAC1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile
SMILESCc1nc(-c2ccc(Cl)cc2)sc1-c1nn(C(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C21H13ClN4OS/c1-13-19(28-20(24-13)14-7-9-17(22)10-8-14)18-16(11-23)12-26(25-18)21(27)15-5-3-2-4-6-15/h2-10,12H,1H3
InChIKeyKREJULBRYZVLOB-UHFFFAOYSA-N
MW404.88 g/mol
LogP5.20
Rot. Bonds3

About 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile

1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile (PubChem CID 177409348) has the molecular formula C21H13ClN4OS and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile
PubChem CID177409348
Molecular FormulaC21H13ClN4OS
Molecular Weight404.88 g/mol
Exact Mass404.05
IUPAC Name1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile
SMILESCc1nc(-c2ccc(Cl)cc2)sc1-c1nn(C(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C21H13ClN4OS/c1-13-19(28-20(24-13)14-7-9-17(22)10-8-14)18-16(11-23)12-26(25-18)21(27)15-5-3-2-4-6-15/h2-10,12H,1H3
InChIKeyKREJULBRYZVLOB-UHFFFAOYSA-N
XLogP5.20
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.88
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219272
[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 38047143
(4-chlorophenyl)-[4-(hydroxymethyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methanone
CID 170871696
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660383
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
2-(4-chlorophenyl)-5-ethyl-4-methyl-1,3-thiazole
CID 58936530
3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 29134816
4-[(4-chlorobenzoyl)-methylamino]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 10150386
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 50751012
2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 156772333
3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46574519

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile (CID 177409348) is 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile is Cc1nc(-c2ccc(Cl)cc2)sc1-c1nn(C(=O)c2ccccc2)cc1C#N.
What is the InChIKey of 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile?
The InChIKey is KREJULBRYZVLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4OS/c1-13-19(28-20(24-13)14-7-9-17(22)10-8-14)18-16(11-23)12-26(25-18)21(27)15-5-3-2-4-6-15/h2-10,12H,1H3.
What are the key properties of 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile?
1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile has a molecular weight of 404.88 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 177409348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).