1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C18H28N4O2 — CID 92633517

IUPAC1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CC[C@H](C(=O)N3CCCCCC3)C2)n1
InChIInChI=1S/C18H28N4O2/c1-14-11-15(2)22(19-14)13-17(23)21-10-7-16(12-21)18(24)20-8-5-3-4-6-9-20/h11,16H,3-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyCLHSVPNYSMWRNH-INIZCTEOSA-N
MW332.45 g/mol
LogP1.75
Rot. Bonds3

About 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 92633517) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID92633517
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CC[C@H](C(=O)N3CCCCCC3)C2)n1
InChIInChI=1S/C18H28N4O2/c1-14-11-15(2)22(19-14)13-17(23)21-10-7-16(12-21)18(24)20-8-5-3-4-6-9-20/h11,16H,3-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyCLHSVPNYSMWRNH-INIZCTEOSA-N
XLogP1.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-N-methylpyrrolidine-3-carboxamide
CID 110246529
(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxamide
CID 94486409
1-[2-(azepane-1-carbonyl)morpholin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 110246407
2-(3,5-dimethylpyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534087
2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124984897
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;dihydrochloride
CID 119592882
2-(3,5-dimethylpyrazol-1-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65418529
cyclobutyl-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56724065
1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46957824
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95340408
2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
CID 45218026
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 63594626

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 92633517) is 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CC[C@H](C(=O)N3CCCCCC3)C2)n1.
What is the InChIKey of 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is CLHSVPNYSMWRNH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14-11-15(2)22(19-14)13-17(23)21-10-7-16(12-21)18(24)20-8-5-3-4-6-9-20/h11,16H,3-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 332.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 92633517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).