1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide

C25H28N4O3 — CID 138042409

IUPAC1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(C2CCCCCN2C(=O)Cn2cc(C(N)=O)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H28N4O3/c1-32-20-13-11-18(12-14-20)22-10-6-3-7-15-29(22)23(30)17-28-16-21(25(26)31)24(27-28)19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16,22H,3,6-7,10,15,17H2,1H3,(H2,26,31)
InChIKeyLQEKXMULMXMRMS-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide

1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide (PubChem CID 138042409) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide
PubChem CID138042409
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(C2CCCCCN2C(=O)Cn2cc(C(N)=O)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H28N4O3/c1-32-20-13-11-18(12-14-20)22-10-6-3-7-15-29(22)23(30)17-28-16-21(25(26)31)24(27-28)19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16,22H,3,6-7,10,15,17H2,1H3,(H2,26,31)
InChIKeyLQEKXMULMXMRMS-UHFFFAOYSA-N
XLogP3.80
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 42920541
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
4-chloro-2-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzamide
CID 86863283
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 56821098
2-(2-ethylbenzimidazol-1-yl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 40713288
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide (CID 138042409) is 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide is COc1ccc(C2CCCCCN2C(=O)Cn2cc(C(N)=O)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is LQEKXMULMXMRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-20-13-11-18(12-14-20)22-10-6-3-7-15-29(22)23(30)17-28-16-21(25(26)31)24(27-28)19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16,22H,3,6-7,10,15,17H2,1H3,(H2,26,31).
What are the key properties of 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide?
1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 138042409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).