1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C18H30N4O — CID 46957693

IUPAC1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCCCC2CN2CCCCCC2)c1
InChIInChI=1S/C18H30N4O/c1-16-12-19-21(13-16)15-18(23)22-11-7-4-8-17(22)14-20-9-5-2-3-6-10-20/h12-13,17H,2-11,14-15H2,1H3
InChIKeyCHXJKEJFCXKNCV-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.45
Rot. Bonds4

About 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 46957693) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID46957693
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCCCC2CN2CCCCCC2)c1
InChIInChI=1S/C18H30N4O/c1-16-12-19-21(13-16)15-18(23)22-11-7-4-8-17(22)14-20-9-5-2-3-6-10-20/h12-13,17H,2-11,14-15H2,1H3
InChIKeyCHXJKEJFCXKNCV-UHFFFAOYSA-N
XLogP2.45
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone 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

1-[2-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 70725098
2-cyclopentyloxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95603267
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95607626
2-[(2R)-1-acetylpiperidin-2-yl]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95351455
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779092
(2S)-2-[2-(dimethylsulfamoylamino)ethyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidine
CID 92634262
[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56779011
2-cyclopentylsulfonyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95605681
2-cyclopentylsulfonyl-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 56802359
3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 95349364
N-[3-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 56779064
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95316152

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 46957693) is 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2CCCCC2CN2CCCCCC2)c1.
What is the InChIKey of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is CHXJKEJFCXKNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-16-12-19-21(13-16)15-18(23)22-11-7-4-8-17(22)14-20-9-5-2-3-6-10-20/h12-13,17H,2-11,14-15H2,1H3.
What are the key properties of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 318.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 46957693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).