1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C25H27F3N4O2 — CID 154677896

IUPAC1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(=O)Nc1cc(C)cc(NC(=O)c2cnn(-c3ccc(C(C)(C)C)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O2/c1-6-21(33)30-17-11-15(2)12-18(13-17)31-23(34)20-14-29-32(22(20)25(26,27)28)19-9-7-16(8-10-19)24(3,4)5/h7-14H,6H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyKLLZGXJNKXYRSZ-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.10
Rot. Bonds5

About 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 154677896) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID154677896
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(=O)Nc1cc(C)cc(NC(=O)c2cnn(-c3ccc(C(C)(C)C)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O2/c1-6-21(33)30-17-11-15(2)12-18(13-17)31-23(34)20-14-29-32(22(20)25(26,27)28)19-9-7-16(8-10-19)24(3,4)5/h7-14H,6H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyKLLZGXJNKXYRSZ-UHFFFAOYSA-N
XLogP6.10
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
N-(4-carbamoylphenyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51285149
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31784434
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013
N-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55463902
N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
1-(4-methoxyphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141265511

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 154677896) is 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCC(=O)Nc1cc(C)cc(NC(=O)c2cnn(-c3ccc(C(C)(C)C)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KLLZGXJNKXYRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-6-21(33)30-17-11-15(2)12-18(13-17)31-23(34)20-14-29-32(22(20)25(26,27)28)19-9-7-16(8-10-19)24(3,4)5/h7-14H,6H2,1-5H3,(H,30,33)(H,31,34).
What are the key properties of 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[3-methyl-5-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 154677896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).