5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C29H31N5O3 — CID 162174658

IUPAC5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccc(CO)cc4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C29H31N5O3/c1-17-12-22(13-18(2)19(17)3)15-31-28-26(27(30)36)25(33-34-28)14-20-6-10-24(11-7-20)32-29(37)23-8-4-21(16-35)5-9-23/h4-13,35H,14-16H2,1-3H3,(H2,30,36)(H,32,37)(H2,31,33,34)
InChIKeyIAMPKAITGYWOJT-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.38
Rot. Bonds9

About 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 162174658) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID162174658
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccc(CO)cc4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C29H31N5O3/c1-17-12-22(13-18(2)19(17)3)15-31-28-26(27(30)36)25(33-34-28)14-20-6-10-24(11-7-20)32-29(37)23-8-4-21(16-35)5-9-23/h4-13,35H,14-16H2,1-3H3,(H2,30,36)(H,32,37)(H2,31,33,34)
InChIKeyIAMPKAITGYWOJT-UHFFFAOYSA-N
XLogP4.38
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 162174658) is 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccc(CO)cc4)cc3)c2C(N)=O)cc(C)c1C.
What is the InChIKey of 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is IAMPKAITGYWOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-17-12-22(13-18(2)19(17)3)15-31-28-26(27(30)36)25(33-34-28)14-20-6-10-24(11-7-20)32-29(37)23-8-4-21(16-35)5-9-23/h4-13,35H,14-16H2,1-3H3,(H2,30,36)(H,32,37)(H2,31,33,34).
What are the key properties of 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.38, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 162174658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).