1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide

C21H22ClN3O — CID 2744531

IUPAC1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccccc2Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C21H22ClN3O/c1-21(2,3)19-13-18(20(26)23-17-12-8-7-11-16(17)22)25(24-19)14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,26)
InChIKeyVEJQNBCGWRHVQM-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.13
Rot. Bonds4

About 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide (PubChem CID 2744531) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide
PubChem CID2744531
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccccc2Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C21H22ClN3O/c1-21(2,3)19-13-18(20(26)23-17-12-8-7-11-16(17)22)25(24-19)14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,26)
InChIKeyVEJQNBCGWRHVQM-UHFFFAOYSA-N
XLogP5.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 56649047
1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide
CID 54168180
1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea
CID 87308855
1-benzyl-3-tert-butyl-N'-(3-chlorophenyl)pyrazole-5-carbohydrazide
CID 2812493
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
CID 70179935
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
1-benzyl-N-(2-chloro-4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26253498
N-(1-benzyl-3-phenylpyrazol-5-yl)-2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanamide
CID 44612210
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 3634131
(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 2744524
1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine
CID 158549161
3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
CID 2735675

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide (CID 2744531) is 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2ccccc2Cl)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide?
The InChIKey is VEJQNBCGWRHVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-21(2,3)19-13-18(20(26)23-17-12-8-7-11-16(17)22)25(24-19)14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,26).
What are the key properties of 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 2744531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).