1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone

C12H17ClN4O3 — CID 813434

IUPAC1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H17ClN4O3/c1-9-11(13)12(17(19)20)14-16(9)8-10(18)15-6-4-2-3-5-7-15/h2-8H2,1H3
InChIKeyDNAJUKAROLLFRK-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.16
Rot. Bonds3

About 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone

1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 813434) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID813434
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H17ClN4O3/c1-9-11(13)12(17(19)20)14-16(9)8-10(18)15-6-4-2-3-5-7-15/h2-8H2,1H3
InChIKeyDNAJUKAROLLFRK-UHFFFAOYSA-N
XLogP2.16
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
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N-sec-Butyl-2-(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)-acetamide
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1-(Azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 749098
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 755340
2-(4-Chloro-5-methyl-3-nitropyrazolyl)acetamide
CID 1270477
1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)azepane
CID 813422
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexyl-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone (CID 813434) is 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is DNAJUKAROLLFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-9-11(13)12(17(19)20)14-16(9)8-10(18)15-6-4-2-3-5-7-15/h2-8H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 300.75 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 813434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).