1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide

C20H24ClN5OS — CID 2550604

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1
InChIInChI=1S/C20H24ClN5OS/c1-5-14(6-2)19-23-24-20(28-19)22-18(27)17-12(3)25-26(13(17)4)11-15-9-7-8-10-16(15)21/h7-10,14H,5-6,11H2,1-4H3,(H,22,24,27)
InChIKeyWUEYWWVFLYZUQS-UHFFFAOYSA-N
MW417.97 g/mol
LogP5.21
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 2550604) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
PubChem CID2550604
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1
InChIInChI=1S/C20H24ClN5OS/c1-5-14(6-2)19-23-24-20(28-19)22-18(27)17-12(3)25-26(13(17)4)11-15-9-7-8-10-16(15)21/h7-10,14H,5-6,11H2,1-4H3,(H,22,24,27)
InChIKeyWUEYWWVFLYZUQS-UHFFFAOYSA-N
XLogP5.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.97
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
5-chloro-3-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 29298840
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
3-(2-chlorophenyl)-5-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 1303357
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide (CID 2550604) is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide is CCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is WUEYWWVFLYZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5OS/c1-5-14(6-2)19-23-24-20(28-19)22-18(27)17-12(3)25-26(13(17)4)11-15-9-7-8-10-16(15)21/h7-10,14H,5-6,11H2,1-4H3,(H,22,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 417.97 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 2550604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).