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

C24H21FN6O3 — CID 71765306

IUPAC5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C24H21FN6O3/c25-16-3-1-2-15(12-16)24(34)29-18-8-6-17(7-9-18)28-23-20(21(26)33)22(30-31-23)27-13-14-4-10-19(32)11-5-14/h1-12,32H,13H2,(H2,26,33)(H,29,34)(H3,27,28,30,31)
InChIKeyKAKGSVLMYGEIRL-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.96
Rot. Bonds8

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

5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 71765306) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID71765306
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C24H21FN6O3/c25-16-3-1-2-15(12-16)24(34)29-18-8-6-17(7-9-18)28-23-20(21(26)33)22(30-31-23)27-13-14-4-10-19(32)11-5-14/h1-12,32H,13H2,(H2,26,33)(H,29,34)(H3,27,28,30,31)
InChIKeyKAKGSVLMYGEIRL-UHFFFAOYSA-N
XLogP3.96
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 71765306) is 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is KAKGSVLMYGEIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c25-16-3-1-2-15(12-16)24(34)29-18-8-6-17(7-9-18)28-23-20(21(26)33)22(30-31-23)27-13-14-4-10-19(32)11-5-14/h1-12,32H,13H2,(H2,26,33)(H,29,34)(H3,27,28,30,31).
What are the key properties of 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71765306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).