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

C26H25FN6O3 — CID 121410225

IUPAC5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C26H25FN6O3/c1-14-11-16(12-15(2)22(14)34)13-29-24-21(23(28)35)25(33-32-24)30-19-7-9-20(10-8-19)31-26(36)17-3-5-18(27)6-4-17/h3-12,34H,13H2,1-2H3,(H2,28,35)(H,31,36)(H3,29,30,32,33)
InChIKeyJDBRJQSBOUQCER-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.58
Rot. Bonds8

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

5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 121410225) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID121410225
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C26H25FN6O3/c1-14-11-16(12-15(2)22(14)34)13-29-24-21(23(28)35)25(33-32-24)30-19-7-9-20(10-8-19)31-26(36)17-3-5-18(27)6-4-17/h3-12,34H,13H2,1-2H3,(H2,28,35)(H,31,36)(H3,29,30,32,33)
InChIKeyJDBRJQSBOUQCER-UHFFFAOYSA-N
XLogP4.58
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 54.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 121410225) is 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is JDBRJQSBOUQCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-14-11-16(12-15(2)22(14)34)13-29-24-21(23(28)35)25(33-32-24)30-19-7-9-20(10-8-19)31-26(36)17-3-5-18(27)6-4-17/h3-12,34H,13H2,1-2H3,(H2,28,35)(H,31,36)(H3,29,30,32,33).
What are the key properties of 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).