2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone

C13H21ClN4O — CID 70709104

IUPAC2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone
SMILESCN(C)[C@H]1CCCCN(C(=O)Cn2cc(Cl)cn2)C1
InChIInChI=1S/C13H21ClN4O/c1-16(2)12-5-3-4-6-17(9-12)13(19)10-18-8-11(14)7-15-18/h7-8,12H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUHVLRHGLIFIBRS-LBPRGKRZSA-N
MW284.79 g/mol
LogP1.48
Rot. Bonds3

About 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone

2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone (PubChem CID 70709104) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone
PubChem CID70709104
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone
SMILESCN(C)[C@H]1CCCCN(C(=O)Cn2cc(Cl)cn2)C1
InChIInChI=1S/C13H21ClN4O/c1-16(2)12-5-3-4-6-17(9-12)13(19)10-18-8-11(14)7-15-18/h7-8,12H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUHVLRHGLIFIBRS-LBPRGKRZSA-N
XLogP1.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloropyrazol-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 136526860
2-(4-chloropyrazol-1-yl)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 125013996
2-(4-chloropyrazol-1-yl)-1-[3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 110103446
2-(4-chloropyrazol-1-yl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110270623
3-N-[3-(4-chloropyrazol-1-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 72892139
1-[3-(dimethylamino)piperidin-1-yl]-2-hydroxyethanone
CID 131155211
2-(4-aminopyrazol-1-yl)-1-(3-methoxypiperidin-1-yl)ethanone
CID 102955084
1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 122240500
[3-(dimethylamino)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 141277119
3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 134205519
1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354851
1-(4-chloropyrazol-1-yl)butan-2-one
CID 62040600

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone (CID 70709104) is 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone is CN(C)[C@H]1CCCCN(C(=O)Cn2cc(Cl)cn2)C1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone?
The InChIKey is UHVLRHGLIFIBRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-16(2)12-5-3-4-6-17(9-12)13(19)10-18-8-11(14)7-15-18/h7-8,12H,3-6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone?
2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone has a molecular weight of 284.79 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone is sourced from PubChem (CID 70709104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).