3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

C28H26N6O — CID 55619283

IUPAC3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccccc2Cn2cncn2)c(C)c1
InChIInChI=1S/C28H26N6O/c1-20-12-13-25(21(2)14-20)27-26(17-34(32-27)24-10-4-3-5-11-24)28(35)30-15-22-8-6-7-9-23(22)16-33-19-29-18-31-33/h3-14,17-19H,15-16H2,1-2H3,(H,30,35)
InChIKeySZBOFBBYNUBBAF-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.73
Rot. Bonds7

About 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 55619283) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID55619283
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccccc2Cn2cncn2)c(C)c1
InChIInChI=1S/C28H26N6O/c1-20-12-13-25(21(2)14-20)27-26(17-34(32-27)24-10-4-3-5-11-24)28(35)30-15-22-8-6-7-9-23(22)16-33-19-29-18-31-33/h3-14,17-19H,15-16H2,1-2H3,(H,30,35)
InChIKeySZBOFBBYNUBBAF-UHFFFAOYSA-N
XLogP4.73
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-1-phenylpyrazole-4-carboxamide
CID 29198559
N-(2-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119629823
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 24676373
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 60558022
methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
CID 33234625
3-(2,4-dimethylphenyl)-N',1-diphenylpyrazole-4-carbohydrazide
CID 78774712
3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 55813354
3-(2,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 112772009
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 55948413
1-[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine
CID 31738776
3-(2,4-dimethylphenyl)-N'-(furan-2-carbonyl)-1-phenylpyrazole-4-carbohydrazide
CID 9366857
3-(2-methylphenyl)-1-phenyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide
CID 146089712

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 55619283) is 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccccc2Cn2cncn2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is SZBOFBBYNUBBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-20-12-13-25(21(2)14-20)27-26(17-34(32-27)24-10-4-3-5-11-24)28(35)30-15-22-8-6-7-9-23(22)16-33-19-29-18-31-33/h3-14,17-19H,15-16H2,1-2H3,(H,30,35).
What are the key properties of 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55619283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).