N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H25F3N4O — CID 55465714

IUPACN-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N4O/c1-17-6-10-20(11-7-17)31-22(24(25,26)27)21(16-28-31)23(32)29-18-8-12-19(13-9-18)30-14-4-2-3-5-15-30/h6-13,16H,2-5,14-15H2,1H3,(H,29,32)
InChIKeyJUKVYKIEUZYKMZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.83
Rot. Bonds4

About N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55465714) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55465714
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC NameN-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N4O/c1-17-6-10-20(11-7-17)31-22(24(25,26)27)21(16-28-31)23(32)29-18-8-12-19(13-9-18)30-14-4-2-3-5-15-30/h6-13,16H,2-5,14-15H2,1H3,(H,29,32)
InChIKeyJUKVYKIEUZYKMZ-UHFFFAOYSA-N
XLogP5.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55545330
1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112807733
N-[4-(4-methylpiperidin-1-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18229003
N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55613253
5-methyl-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrazole-4-carboxamide
CID 41420930
N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55510180
1-(4-methylphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46549262
N-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55463902
N-(4-methylphenyl)-5-piperidin-1-ylpyridine-2-carboxamide
CID 109182799
1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56556088

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55465714) is N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JUKVYKIEUZYKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-17-6-10-20(11-7-17)31-22(24(25,26)27)21(16-28-31)23(32)29-18-8-12-19(13-9-18)30-14-4-2-3-5-15-30/h6-13,16H,2-5,14-15H2,1H3,(H,29,32).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55465714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).