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

C28H29FN6O3 — CID 145112294

IUPAC5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(C(C)F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C28H29FN6O3/c1-15-12-18(13-16(2)24(15)36)14-31-26-23(25(30)37)27(35-34-26)32-21-8-10-22(11-9-21)33-28(38)20-6-4-19(5-7-20)17(3)29/h4-13,17,36H,14H2,1-3H3,(H2,30,37)(H,33,38)(H3,31,32,34,35)
InChIKeyMBIYQVCRGXLGCI-UHFFFAOYSA-N
MW516.58 g/mol
LogP5.47
Rot. Bonds9

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

5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 145112294) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID145112294
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(C(C)F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C28H29FN6O3/c1-15-12-18(13-16(2)24(15)36)14-31-26-23(25(30)37)27(35-34-26)32-21-8-10-22(11-9-21)33-28(38)20-6-4-19(5-7-20)17(3)29/h4-13,17,36H,14H2,1-3H3,(H2,30,37)(H,33,38)(H3,31,32,34,35)
InChIKeyMBIYQVCRGXLGCI-UHFFFAOYSA-N
XLogP5.47
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
CID 121410180
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
3-[(4-hydroxyphenyl)methylamino]-5-[4-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
CID 89903527
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-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 145112294) is 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(C(C)F)cc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is MBIYQVCRGXLGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-15-12-18(13-16(2)24(15)36)14-31-26-23(25(30)37)27(35-34-26)32-21-8-10-22(11-9-21)33-28(38)20-6-4-19(5-7-20)17(3)29/h4-13,17,36H,14H2,1-3H3,(H2,30,37)(H,33,38)(H3,31,32,34,35).
What are the key properties of 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 5.47, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 145112294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).