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

C27H27FN6O3 — CID 145112269

IUPAC3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C27H27FN6O3/c1-3-17-13-16(12-15(2)23(17)35)14-30-25-22(24(29)36)26(34-33-25)31-20-8-10-21(11-9-20)32-27(37)18-4-6-19(28)7-5-18/h4-13,35H,3,14H2,1-2H3,(H2,29,36)(H,32,37)(H3,30,31,33,34)
InChIKeyJIHSEHNSJZPNHI-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.83
Rot. Bonds9

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

3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide (PubChem CID 145112269) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
PubChem CID145112269
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C27H27FN6O3/c1-3-17-13-16(12-15(2)23(17)35)14-30-25-22(24(29)36)26(34-33-25)31-20-8-10-21(11-9-20)32-27(37)18-4-6-19(28)7-5-18/h4-13,35H,3,14H2,1-2H3,(H2,29,36)(H,32,37)(H3,30,31,33,34)
InChIKeyJIHSEHNSJZPNHI-UHFFFAOYSA-N
XLogP4.83
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide (CID 145112269) is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is JIHSEHNSJZPNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-3-17-13-16(12-15(2)23(17)35)14-30-25-22(24(29)36)26(34-33-25)31-20-8-10-21(11-9-20)32-27(37)18-4-6-19(28)7-5-18/h4-13,35H,3,14H2,1-2H3,(H2,29,36)(H,32,37)(H3,30,31,33,34).
What are the key properties of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 145112269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).