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

C18H22N4O2 — CID 4544796

IUPAC3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(C2CCC2)c2c1NCCCC2
InChIInChI=1S/C18H22N4O2/c1-12-8-9-14(22(23)24)11-16(12)21-18-15(7-2-3-10-19-18)17(20-21)13-5-4-6-13/h8-9,11,13,19H,2-7,10H2,1H3
InChIKeyMPEFIZOKOPWAGH-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.10
Rot. Bonds3

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

3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4544796) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4544796
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(C2CCC2)c2c1NCCCC2
InChIInChI=1S/C18H22N4O2/c1-12-8-9-14(22(23)24)11-16(12)21-18-15(7-2-3-10-19-18)17(20-21)13-5-4-6-13/h8-9,11,13,19H,2-7,10H2,1H3
InChIKeyMPEFIZOKOPWAGH-UHFFFAOYSA-N
XLogP4.10
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.10
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-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3890907
1-(2-methyl-5-nitrophenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3982679
3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3574771
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
1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4290772
3-(2,3-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922729
1-(2-methyl-5-nitrophenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3939473
3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3338910
3-cyclobutyl-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4271431
1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4685979
1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3419938

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4544796) is 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1ccc([N+](=O)[O-])cc1-n1nc(C2CCC2)c2c1NCCCC2.
What is the InChIKey of 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is MPEFIZOKOPWAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-8-9-14(22(23)24)11-16(12)21-18-15(7-2-3-10-19-18)17(20-21)13-5-4-6-13/h8-9,11,13,19H,2-7,10H2,1H3.
What are the key properties of 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 326.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4544796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).