1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide

C20H17ClF3N3O — CID 9270355

IUPAC1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N3O/c1-12-18(13(2)27(26-12)11-14-6-4-3-5-7-14)19(28)25-15-8-9-17(21)16(10-15)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyOVIVUZAESXQDRC-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.47
Rot. Bonds4

About 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 9270355) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID9270355
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N3O/c1-12-18(13(2)27(26-12)11-14-6-4-3-5-7-14)19(28)25-15-8-9-17(21)16(10-15)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyOVIVUZAESXQDRC-UHFFFAOYSA-N
XLogP5.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
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1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
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1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 26313603
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1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
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1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
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1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide (CID 9270355) is 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is OVIVUZAESXQDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-12-18(13(2)27(26-12)11-14-6-4-3-5-7-14)19(28)25-15-8-9-17(21)16(10-15)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28).
What are the key properties of 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 407.82 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 9270355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).