1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

C21H34N4O2 — CID 46957824

IUPAC1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCCC(C(=O)N3CCCCCC3)C2)n1
InChIInChI=1S/C21H34N4O2/c1-16-13-17(2)25(22-16)18(3)14-20(26)24-12-8-9-19(15-24)21(27)23-10-6-4-5-7-11-23/h13,18-19H,4-12,14-15H2,1-3H3
InChIKeyXTMBHDCIUFWGAO-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.09
Rot. Bonds4

About 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 46957824) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID46957824
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCCC(C(=O)N3CCCCCC3)C2)n1
InChIInChI=1S/C21H34N4O2/c1-16-13-17(2)25(22-16)18(3)14-20(26)24-12-8-9-19(15-24)21(27)23-10-6-4-5-7-11-23/h13,18-19H,4-12,14-15H2,1-3H3
InChIKeyXTMBHDCIUFWGAO-UHFFFAOYSA-N
XLogP3.09
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117799
(3S)-1-[(3S)-3-(3-aminoquinolin-2-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92602854
2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid
CID 119178177
1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 92633517
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 129461506
(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 98758084
2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate
CID 4520468
1-[(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone
CID 97202293
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 167871605
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 95603258
(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxamide
CID 94486409
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339583

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 46957824) is 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(C(C)CC(=O)N2CCCC(C(=O)N3CCCCCC3)C2)n1.
What is the InChIKey of 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is XTMBHDCIUFWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-16-13-17(2)25(22-16)18(3)14-20(26)24-12-8-9-19(15-24)21(27)23-10-6-4-5-7-11-23/h13,18-19H,4-12,14-15H2,1-3H3.
What are the key properties of 1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 374.53 g/mol, XLogP of 3.09, 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-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 46957824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).