2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane

C23H27N3O — CID 18288296

IUPAC2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane
SMILESCOc1ccc(C2CCCCCN2Cc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H27N3O/c1-27-22-13-11-20(12-14-22)23-10-6-3-7-15-25(23)17-19-16-24-26(18-19)21-8-4-2-5-9-21/h2,4-5,8-9,11-14,16,18,23H,3,6-7,10,15,17H2,1H3
InChIKeyZAQJZAHXPIBOKK-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.00
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane

2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane (PubChem CID 18288296) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane
PubChem CID18288296
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane
SMILESCOc1ccc(C2CCCCCN2Cc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H27N3O/c1-27-22-13-11-20(12-14-22)23-10-6-3-7-15-25(23)17-19-16-24-26(18-19)21-8-4-2-5-9-21/h2,4-5,8-9,11-14,16,18,23H,3,6-7,10,15,17H2,1H3
InChIKeyZAQJZAHXPIBOKK-UHFFFAOYSA-N
XLogP5.00
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
3-[(2S)-1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-2-yl]pyridine
CID 99928577
[4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 110008065
2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94447514
2-[2-(1-methylimidazol-2-yl)ethyl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
CID 70732316
[3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 102788095
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol
CID 92878226
1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane
CID 112803307
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24513474

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane (CID 18288296) is 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane is COc1ccc(C2CCCCCN2Cc2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane?
The InChIKey is ZAQJZAHXPIBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-27-22-13-11-20(12-14-22)23-10-6-3-7-15-25(23)17-19-16-24-26(18-19)21-8-4-2-5-9-21/h2,4-5,8-9,11-14,16,18,23H,3,6-7,10,15,17H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane?
2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane has a molecular weight of 361.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane is sourced from PubChem (CID 18288296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).