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

C26H25F3N6O2 — CID 121439982

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(Nc4ccc(C(F)(F)F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C26H25F3N6O2/c1-14-11-16(12-15(2)22(14)36)13-31-24-21(23(30)37)25(35-34-24)33-20-9-7-19(8-10-20)32-18-5-3-17(4-6-18)26(27,28)29/h3-12,32,36H,13H2,1-2H3,(H2,30,37)(H3,31,33,34,35)
InChIKeyAOADOFCJXGSBCE-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.95
Rot. Bonds8

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide (PubChem CID 121439982) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide
PubChem CID121439982
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(Nc4ccc(C(F)(F)F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C26H25F3N6O2/c1-14-11-16(12-15(2)22(14)36)13-31-24-21(23(30)37)25(35-34-24)33-20-9-7-19(8-10-20)32-18-5-3-17(4-6-18)26(27,28)29/h3-12,32,36H,13H2,1-2H3,(H2,30,37)(H3,31,33,34,35)
InChIKeyAOADOFCJXGSBCE-UHFFFAOYSA-N
XLogP5.95
TPSA128.09 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.95
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-[(2,6-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765270
5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765306
5-(3-chloro-4-fluoroanilino)-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89815915
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
5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89820491
3-[(3,4-difluorophenyl)methylamino]-5-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89820522
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
5-((4-hydroxy-3,5-dimethylbenzyl)amino)-3-((4-(4-(trifluoromethyl)benzamido)phenyl)amino)-1H-pyrazole-4-carboxamide
CID 121410147

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide (CID 121439982) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(Nc4ccc(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)anilino]anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is AOADOFCJXGSBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-14-11-16(12-15(2)22(14)36)13-31-24-21(23(30)37)25(35-34-24)33-20-9-7-19(8-10-20)32-18-5-3-17(4-6-18)26(27,28)29/h3-12,32,36H,13H2,1-2H3,(H2,30,37)(H3,31,33,34,35).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[4-(trifluoromethyl)anilino]anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 510.52 g/mol, XLogP of 5.95, 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)anilino]anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121439982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).