1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

C20H20ClN3O — CID 9209843

IUPAC1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O/c1-14-19(20(25)22-12-17-9-6-10-18(21)11-17)15(2)24(23-14)13-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKeyALFOEXVDFQZHOZ-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.13
Rot. Bonds5

About 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 9209843) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID9209843
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O/c1-14-19(20(25)22-12-17-9-6-10-18(21)11-17)15(2)24(23-14)13-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKeyALFOEXVDFQZHOZ-UHFFFAOYSA-N
XLogP4.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 33203749
1-benzyl-3,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 26446623
1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea
CID 9376642
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-(4-phenylbutyl)pyrazole-4-carboxamide
CID 24563594
1-benzyl-N-(2-fluoro-5-methylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 35599064
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 56523307
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9208102
N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9470309
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (CID 9209843) is 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is ALFOEXVDFQZHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-14-19(20(25)22-12-17-9-6-10-18(21)11-17)15(2)24(23-14)13-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,22,25).
What are the key properties of 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 353.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 9209843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).