5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C27H28N4O — CID 159810100

IUPAC5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(-c4ccccc4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C27H28N4O/c1-17-13-21(14-18(2)19(17)3)16-29-27-25(26(28)32)24(30-31-27)15-20-9-11-23(12-10-20)22-7-5-4-6-8-22/h4-14H,15-16H2,1-3H3,(H2,28,32)(H2,29,30,31)
InChIKeyGTPFMXKFSRDNEI-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.30
Rot. Bonds7

About 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 159810100) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID159810100
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(-c4ccccc4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C27H28N4O/c1-17-13-21(14-18(2)19(17)3)16-29-27-25(26(28)32)24(30-31-27)15-20-9-11-23(12-10-20)22-7-5-4-6-8-22/h4-14H,15-16H2,1-3H3,(H2,28,32)(H2,29,30,31)
InChIKeyGTPFMXKFSRDNEI-UHFFFAOYSA-N
XLogP5.30
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 159810100) is 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(-c4ccccc4)cc3)c2C(N)=O)cc(C)c1C.
What is the InChIKey of 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is GTPFMXKFSRDNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-17-13-21(14-18(2)19(17)3)16-29-27-25(26(28)32)24(30-31-27)15-20-9-11-23(12-10-20)22-7-5-4-6-8-22/h4-14H,15-16H2,1-3H3,(H2,28,32)(H2,29,30,31).
What are the key properties of 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 159810100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).