1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one

C19H29ClN4O2 — CID 46957728

IUPAC1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one
SMILESCC(Cn1cc(Cl)cn1)C(=O)N1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H29ClN4O2/c1-15(12-24-14-17(20)11-21-24)18(25)23-10-6-7-16(13-23)19(26)22-8-4-2-3-5-9-22/h11,14-16H,2-10,12-13H2,1H3
InChIKeyXWEUEWZUVZUITF-UHFFFAOYSA-N
MW380.92 g/mol
LogP2.81
Rot. Bonds4

About 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one

1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one (PubChem CID 46957728) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one
PubChem CID46957728
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Name1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one
SMILESCC(Cn1cc(Cl)cn1)C(=O)N1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H29ClN4O2/c1-15(12-24-14-17(20)11-21-24)18(25)23-10-6-7-16(13-23)19(26)22-8-4-2-3-5-9-22/h11,14-16H,2-10,12-13H2,1H3
InChIKeyXWEUEWZUVZUITF-UHFFFAOYSA-N
XLogP2.81
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one 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-cycloheptyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24818933
(1R*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133110842
1-(cyclohexylmethyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 72838074
1-({1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone
CID 70765822
3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 72883282
N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-2-(1-ethyl-4-piperidinyl)acetamide
CID 72933065
(6S)-4-[2-(4-chloropyrazol-1-yl)ethyl]-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97148945
3-(4-chloropyrazol-1-yl)-1-[(5R)-9-methyl-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 164630659
1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N,N-dimethyl-4-azepanamine
CID 56903132
N-{1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine
CID 56912431
(4aS*,8aR*)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 70741958
1-(Azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one
CID 35322397

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one (CID 46957728) is 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one is CC(Cn1cc(Cl)cn1)C(=O)N1CCCC(C(=O)N2CCCCCC2)C1.
What is the InChIKey of 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one?
The InChIKey is XWEUEWZUVZUITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-15(12-24-14-17(20)11-21-24)18(25)23-10-6-7-16(13-23)19(26)22-8-4-2-3-5-9-22/h11,14-16H,2-10,12-13H2,1H3.
What are the key properties of 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one?
1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one has a molecular weight of 380.92 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 46957728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).