3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide

C28H29N5O4 — CID 147222281

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccccc4CO)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C28H29N5O4/c1-16-11-19(12-17(2)25(16)35)14-30-27-24(26(29)36)23(32-33-27)13-18-7-9-21(10-8-18)31-28(37)22-6-4-3-5-20(22)15-34/h3-12,34-35H,13-15H2,1-2H3,(H2,29,36)(H,31,37)(H2,30,32,33)
InChIKeyCHHUAOQHHJYVOL-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.78
Rot. Bonds9

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 147222281) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID147222281
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccccc4CO)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C28H29N5O4/c1-16-11-19(12-17(2)25(16)35)14-30-27-24(26(29)36)23(32-33-27)13-18-7-9-21(10-8-18)31-28(37)22-6-4-3-5-20(22)15-34/h3-12,34-35H,13-15H2,1-2H3,(H2,29,36)(H,31,37)(H2,30,32,33)
InChIKeyCHHUAOQHHJYVOL-UHFFFAOYSA-N
XLogP3.78
TPSA153.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765306
5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89815938
5-((4-hydroxy-3,5-dimethylbenzyl)amino)-3-((4-(4-(trifluoromethyl)benzamido)phenyl)amino)-1H-pyrazole-4-carboxamide
CID 121410147
3-((4-(4-fluorobenzamido)phenyl)amino)-5-((4-hydroxy-3,5-dimethylbenzyl)amino)-1H-pyrazole-4-carboxamide
CID 121410225
5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121439971
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide
CID 121439982
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
CID 145112269
5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 145112281
5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 145112294
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
CID 146527214
5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 146730932
5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 148348112

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 147222281) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccccc4CO)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is CHHUAOQHHJYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-16-11-19(12-17(2)25(16)35)14-30-27-24(26(29)36)23(32-33-27)13-18-7-9-21(10-8-18)31-28(37)22-6-4-3-5-20(22)15-34/h3-12,34-35H,13-15H2,1-2H3,(H2,29,36)(H,31,37)(H2,30,32,33).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 3.78, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[[2-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 147222281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).