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

C25H27F3N4O2 — CID 55849759

IUPAC[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C25H27F3N4O2/c1-18-7-9-20(10-8-18)32-16-22(23(29-32)19-5-3-6-21(15-19)34-2)24(33)31-12-4-11-30(13-14-31)17-25(26,27)28/h3,5-10,15-16H,4,11-14,17H2,1-2H3
InChIKeyYHUMUMWGBAFMEY-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.57
Rot. Bonds5

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

[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55849759) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55849759
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C25H27F3N4O2/c1-18-7-9-20(10-8-18)32-16-22(23(29-32)19-5-3-6-21(15-19)34-2)24(33)31-12-4-11-30(13-14-31)17-25(26,27)28/h3,5-10,15-16H,4,11-14,17H2,1-2H3
InChIKeyYHUMUMWGBAFMEY-UHFFFAOYSA-N
XLogP4.57
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644298
1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 119417182
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26245495
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 46510457
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 52573416
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040236
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 27660802
1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119417117
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
N,N-diethyl-4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598452

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55849759) is [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YHUMUMWGBAFMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-18-7-9-20(10-8-18)32-16-22(23(29-32)19-5-3-6-21(15-19)34-2)24(33)31-12-4-11-30(13-14-31)17-25(26,27)28/h3,5-10,15-16H,4,11-14,17H2,1-2H3.
What are the key properties of [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 472.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55849759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).