1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

C11H16N4O3 — CID 17383712

IUPAC1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCCCCC1
InChIInChI=1S/C11H16N4O3/c16-11(13-5-3-1-2-4-6-13)9-14-8-10(7-12-14)15(17)18/h7-8H,1-6,9H2
InChIKeyGWRRDEHLSSLNKU-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.19
Rot. Bonds3

About 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 17383712) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID17383712
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCCCCC1
InChIInChI=1S/C11H16N4O3/c16-11(13-5-3-1-2-4-6-13)9-14-8-10(7-12-14)15(17)18/h7-8H,1-6,9H2
InChIKeyGWRRDEHLSSLNKU-UHFFFAOYSA-N
XLogP1.19
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.19
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

(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119467272
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 5299765
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531329
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531348
2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 56822843
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 102934181

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 17383712) is 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is GWRRDEHLSSLNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-11(13-5-3-1-2-4-6-13)9-14-8-10(7-12-14)15(17)18/h7-8H,1-6,9H2.
What are the key properties of 1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 252.27 g/mol, XLogP of 1.19, 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-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 17383712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).