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

C28H27F3N6O3 — CID 146527214

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCNC(=O)c1c(NCc2cc(C)c(O)c(C)c2)n[nH]c1Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H27F3N6O3/c1-15-12-17(13-16(2)23(15)38)14-33-24-22(27(40)32-3)25(37-36-24)34-20-8-10-21(11-9-20)35-26(39)18-4-6-19(7-5-18)28(29,30)31/h4-13,38H,14H2,1-3H3,(H,32,40)(H,35,39)(H3,33,34,36,37)
InChIKeyADAHISNUUFCBCW-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.72
Rot. Bonds8

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide (PubChem CID 146527214) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
PubChem CID146527214
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCNC(=O)c1c(NCc2cc(C)c(O)c(C)c2)n[nH]c1Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H27F3N6O3/c1-15-12-17(13-16(2)23(15)38)14-33-24-22(27(40)32-3)25(37-36-24)34-20-8-10-21(11-9-20)35-26(39)18-4-6-19(7-5-18)28(29,30)31/h4-13,38H,14H2,1-3H3,(H,32,40)(H,35,39)(H3,33,34,36,37)
InChIKeyADAHISNUUFCBCW-UHFFFAOYSA-N
XLogP5.72
TPSA131.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.72
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]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide (CID 146527214) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide is CNC(=O)c1c(NCc2cc(C)c(O)c(C)c2)n[nH]c1Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is ADAHISNUUFCBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-15-12-17(13-16(2)23(15)38)14-33-24-22(27(40)32-3)25(37-36-24)34-20-8-10-21(11-9-20)35-26(39)18-4-6-19(7-5-18)28(29,30)31/h4-13,38H,14H2,1-3H3,(H,32,40)(H,35,39)(H3,33,34,36,37).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 5.72, 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]-N-methyl-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146527214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).