3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

C18H30N4O — CID 118741487

IUPAC3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCc1cn[nH]c1C1CCCCN1C(=O)CCN1CCCCCC1
InChIInChI=1S/C18H30N4O/c1-15-14-19-20-18(15)16-8-4-7-12-22(16)17(23)9-13-21-10-5-2-3-6-11-21/h14,16H,2-13H2,1H3,(H,19,20)
InChIKeyKCJWNIYNPIJNAT-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.04
Rot. Bonds4

About 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 118741487) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID118741487
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCc1cn[nH]c1C1CCCCN1C(=O)CCN1CCCCCC1
InChIInChI=1S/C18H30N4O/c1-15-14-19-20-18(15)16-8-4-7-12-22(16)17(23)9-13-21-10-5-2-3-6-11-21/h14,16H,2-13H2,1H3,(H,19,20)
InChIKeyKCJWNIYNPIJNAT-UHFFFAOYSA-N
XLogP3.04
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboxamide
CID 53505081
4-acetyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,4-diazepane-1-carboxamide
CID 53517040
1-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}azepan-2-one
CID 56739117
3-methoxy-1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110256062
3-(5-methylpyrazol-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110270922
N-[2-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 110271109
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118740394
1-[2-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]prop-2-en-1-one
CID 168289668
3-amino-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide
CID 54593500
(9aS)-2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95227179
(4,4-difluorocyclohexyl)-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95846129
(4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95846130

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 118741487) is 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is Cc1cn[nH]c1C1CCCCN1C(=O)CCN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KCJWNIYNPIJNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-15-14-19-20-18(15)16-8-4-7-12-22(16)17(23)9-13-21-10-5-2-3-6-11-21/h14,16H,2-13H2,1H3,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 318.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118741487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).