N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H25F3N4O — CID 55613253

IUPACN-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCCN3CCCCCC3)c2C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N4O/c1-15-6-8-16(9-7-15)27-18(20(21,22)23)17(14-25-27)19(28)24-10-13-26-11-4-2-3-5-12-26/h6-9,14H,2-5,10-13H2,1H3,(H,24,28)
InChIKeyVJTCFQXDXFCYMP-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.81
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55613253) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55613253
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCCN3CCCCCC3)c2C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N4O/c1-15-6-8-16(9-7-15)27-18(20(21,22)23)17(14-25-27)19(28)24-10-13-26-11-4-2-3-5-12-26/h6-9,14H,2-5,10-13H2,1H3,(H,24,28)
InChIKeyVJTCFQXDXFCYMP-UHFFFAOYSA-N
XLogP3.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86933154
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56559163
N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119508538
1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 44755743
N-(4-methylpentyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43060647
N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119236703
1-(4-chlorophenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55878361
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43051833
N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46549460
1-(4-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36747022

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55613253) is N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)NCCN3CCCCCC3)c2C(F)(F)F)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VJTCFQXDXFCYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-15-6-8-16(9-7-15)27-18(20(21,22)23)17(14-25-27)19(28)24-10-13-26-11-4-2-3-5-12-26/h6-9,14H,2-5,10-13H2,1H3,(H,24,28).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55613253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).