[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C24H25F3N4O2 — CID 55644298

IUPAC[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C24H25F3N4O2/c1-33-20-10-8-18(9-11-20)22-21(16-31(28-22)19-6-3-2-4-7-19)23(32)30-13-5-12-29(14-15-30)17-24(25,26)27/h2-4,6-11,16H,5,12-15,17H2,1H3
InChIKeyYKLTUJOVWIRCDS-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.26
Rot. Bonds5

About [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55644298) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55644298
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C24H25F3N4O2/c1-33-20-10-8-18(9-11-20)22-21(16-31(28-22)19-6-3-2-4-7-19)23(32)30-13-5-12-29(14-15-30)17-24(25,26)27/h2-4,6-11,16H,5,12-15,17H2,1H3
InChIKeyYKLTUJOVWIRCDS-UHFFFAOYSA-N
XLogP4.26
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone 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

[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55849759
2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 42574776
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
(4-cyclopentylpiperazin-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55584927
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 2333598
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763166
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55644258
N,N-diethyl-4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598472
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540012
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55644298) is [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(CC(F)(F)F)CC2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YKLTUJOVWIRCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-33-20-10-8-18(9-11-20)22-21(16-31(28-22)19-6-3-2-4-7-19)23(32)30-13-5-12-29(14-15-30)17-24(25,26)27/h2-4,6-11,16H,5,12-15,17H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 458.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55644298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).