1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane

C17H22N4O2 — CID 2941674

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
SMILESCc1cc(C)n(-c2cc(N3CCCCCC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H22N4O2/c1-13-11-14(2)20(18-13)17-12-15(7-8-16(17)21(22)23)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyYXTIUSWPJDGSTG-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.78
Rot. Bonds3

About 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane

1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane (PubChem CID 2941674) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
PubChem CID2941674
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
SMILESCc1cc(C)n(-c2cc(N3CCCCCC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H22N4O2/c1-13-11-14(2)20(18-13)17-12-15(7-8-16(17)21(22)23)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyYXTIUSWPJDGSTG-UHFFFAOYSA-N
XLogP3.78
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.78
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

2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 3757722
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 2916485
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5295805
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
1-(2-fluoro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole
CID 168515049
3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole
CID 3735442
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane (CID 2941674) is 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane is Cc1cc(C)n(-c2cc(N3CCCCCC3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane?
The InChIKey is YXTIUSWPJDGSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-11-14(2)20(18-13)17-12-15(7-8-16(17)21(22)23)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane?
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane has a molecular weight of 314.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane is sourced from PubChem (CID 2941674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).