[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

C25H29N3O3 — CID 121147108

IUPAC[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3cc(-c4ccccc4OC)nn3C)C2)cc1
InChIInChI=1S/C25H29N3O3/c1-27-23(16-22(26-27)21-9-4-5-10-24(21)31-3)25(29)28-15-7-6-8-19(17-28)18-11-13-20(30-2)14-12-18/h4-5,9-14,16,19H,6-8,15,17H2,1-3H3
InChIKeyGOOKHKBEBMLWSA-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.51
Rot. Bonds5

About [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 121147108) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID121147108
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3cc(-c4ccccc4OC)nn3C)C2)cc1
InChIInChI=1S/C25H29N3O3/c1-27-23(16-22(26-27)21-9-4-5-10-24(21)31-3)25(29)28-15-7-6-8-19(17-28)18-11-13-20(30-2)14-12-18/h4-5,9-14,16,19H,6-8,15,17H2,1-3H3
InChIKeyGOOKHKBEBMLWSA-UHFFFAOYSA-N
XLogP4.51
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 99876809
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 99883346
[3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 99979577
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
CID 90505485
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(3-phenylazepan-1-yl)methanone
CID 86263894
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122258955
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259907
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629471
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 121147108) is [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1ccc(C2CCCCN(C(=O)c3cc(-c4ccccc4OC)nn3C)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is GOOKHKBEBMLWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-27-23(16-22(26-27)21-9-4-5-10-24(21)31-3)25(29)28-15-7-6-8-19(17-28)18-11-13-20(30-2)14-12-18/h4-5,9-14,16,19H,6-8,15,17H2,1-3H3.
What are the key properties of [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 121147108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).