1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C17H22N4O2 — CID 3890907

IUPAC1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCCc1nn(-c2cc([N+](=O)[O-])ccc2C)c2c1CCCCN2
InChIInChI=1S/C17H22N4O2/c1-3-6-15-14-7-4-5-10-18-17(14)20(19-15)16-11-13(21(22)23)9-8-12(16)2/h8-9,11,18H,3-7,10H2,1-2H3
InChIKeyLHGVZNAJVQZVKY-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.79
Rot. Bonds4

About 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3890907) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3890907
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCCc1nn(-c2cc([N+](=O)[O-])ccc2C)c2c1CCCCN2
InChIInChI=1S/C17H22N4O2/c1-3-6-15-14-7-4-5-10-18-17(14)20(19-15)16-11-13(21(22)23)9-8-12(16)2/h8-9,11,18H,3-7,10H2,1-2H3
InChIKeyLHGVZNAJVQZVKY-UHFFFAOYSA-N
XLogP3.79
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-(2-methyl-5-nitrophenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3982679
1-(2-methyl-5-nitrophenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3939473
3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4544796
1-(2-methyl-5-nitrophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4595747
1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3338677
3-(2,3-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922729
1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3543699
1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4685979
3-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4297143
1-(2-methyl-5-nitrophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943702
3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890647
3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5205012

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3890907) is 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCCc1nn(-c2cc([N+](=O)[O-])ccc2C)c2c1CCCCN2.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is LHGVZNAJVQZVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-6-15-14-7-4-5-10-18-17(14)20(19-15)16-11-13(21(22)23)9-8-12(16)2/h8-9,11,18H,3-7,10H2,1-2H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 314.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3890907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).