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

C27H26FN5O3 — CID 153226201

IUPAC5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C27H26FN5O3/c1-15-11-18(12-16(2)24(15)34)14-30-26-23(25(29)35)22(32-33-26)13-17-3-9-21(10-4-17)31-27(36)19-5-7-20(28)8-6-19/h3-12,34H,13-14H2,1-2H3,(H2,29,35)(H,31,36)(H2,30,32,33)
InChIKeyWOQMKBWDBQVBLQ-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.43
Rot. Bonds8

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

5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 153226201) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID153226201
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C27H26FN5O3/c1-15-11-18(12-16(2)24(15)34)14-30-26-23(25(29)35)22(32-33-26)13-17-3-9-21(10-4-17)31-27(36)19-5-7-20(28)8-6-19/h3-12,34H,13-14H2,1-2H3,(H2,29,35)(H,31,36)(H2,30,32,33)
InChIKeyWOQMKBWDBQVBLQ-UHFFFAOYSA-N
XLogP4.43
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4,5-bis(4-hydroxyphenyl)-1H-pyrazol-3-yl]benzamide
CID 137225068
N-benzyl-3-[(5-fluoro-2-hydroxybenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810299
5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765306
5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89815935
5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89815938
5-(4-fluoroanilino)-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89820476
3-[(4-hydroxyphenyl)methylamino]-5-[4-[[2-(trifluoromethoxy)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
CID 89820539
3-[(4-hydroxyphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
CID 89903524
5-((4-hydroxy-3,5-dimethylbenzyl)amino)-3-((4-(4-(trifluoromethyl)benzamido)phenyl)amino)-1H-pyrazole-4-carboxamide
CID 121410147
5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121410161
3-((4-(4-fluoropiperidin-1-yl)phenyl)amino)-5-((4-hydroxy-3,5-dimethylbenzyl)amino)-1H-pyrazole-4-carboxamide
CID 121410178
3-((4-fluorophenyl)amino)-5-((4-hydroxy-3,5-dimethylbenzyl)amino)-1H-pyrazole-4-carboxamide
CID 121410220

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 153226201) is 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is WOQMKBWDBQVBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-15-11-18(12-16(2)24(15)34)14-30-26-23(25(29)35)22(32-33-26)13-17-3-9-21(10-4-17)31-27(36)19-5-7-20(28)8-6-19/h3-12,34H,13-14H2,1-2H3,(H2,29,35)(H,31,36)(H2,30,32,33).
What are the key properties of 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 153226201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).