1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane

C11H18N4O2 — CID 47213588

IUPAC1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
SMILESCc1nn(C)c(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O2/c1-9-10(15(16)17)11(13(2)12-9)14-7-5-3-4-6-8-14/h3-8H2,1-2H3
InChIKeyPKWCUSFJDWTXRZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.02
Rot. Bonds2

About 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane

1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane (PubChem CID 47213588) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
PubChem CID47213588
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
SMILESCc1nn(C)c(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O2/c1-9-10(15(16)17)11(13(2)12-9)14-7-5-3-4-6-8-14/h3-8H2,1-2H3
InChIKeyPKWCUSFJDWTXRZ-UHFFFAOYSA-N
XLogP2.02
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.02
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

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 56574364
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methylpiperazine-1-carboxamide
CID 71848680
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396201
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63938264
N-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-3-yl]methyl]propan-2-amine
CID 63241635
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid
CID 122107001
1,3-dimethyl-5-piperidin-1-ylpyrazol-4-amine
CID 43553940
5-(azocan-1-yl)-1,3-dimethylpyrazol-4-amine
CID 43554002
3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315434
(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine
CID 136580781

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane?
The IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane (CID 47213588) is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane.
What is the SMILES notation for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane?
The canonical SMILES for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane is Cc1nn(C)c(N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane?
The InChIKey is PKWCUSFJDWTXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-9-10(15(16)17)11(13(2)12-9)14-7-5-3-4-6-8-14/h3-8H2,1-2H3.
What are the key properties of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane?
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane has a molecular weight of 238.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane is sourced from PubChem (CID 47213588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).