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

C27H25F3N6O3 — CID 121410147

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C27H25F3N6O3/c1-14-11-16(12-15(2)22(14)37)13-32-24-21(23(31)38)25(36-35-24)33-19-7-9-20(10-8-19)34-26(39)17-3-5-18(6-4-17)27(28,29)30/h3-12,37H,13H2,1-2H3,(H2,31,38)(H,34,39)(H3,32,33,35,36)
InChIKeyJCGCFIXKDUQPKB-UHFFFAOYSA-N
MW538.53 g/mol
LogP5.46
Rot. Bonds8

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide (PubChem CID 121410147) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
PubChem CID121410147
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C27H25F3N6O3/c1-14-11-16(12-15(2)22(14)37)13-32-24-21(23(31)38)25(36-35-24)33-19-7-9-20(10-8-19)34-26(39)17-3-5-18(6-4-17)27(28,29)30/h3-12,37H,13H2,1-2H3,(H2,31,38)(H,34,39)(H3,32,33,35,36)
InChIKeyJCGCFIXKDUQPKB-UHFFFAOYSA-N
XLogP5.46
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide (CID 121410147) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is JCGCFIXKDUQPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-14-11-16(12-15(2)22(14)37)13-32-24-21(23(31)38)25(36-35-24)33-19-7-9-20(10-8-19)34-26(39)17-3-5-18(6-4-17)27(28,29)30/h3-12,37H,13H2,1-2H3,(H2,31,38)(H,34,39)(H3,32,33,35,36).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).