N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine

C15H18N4O2 — CID 107384304

IUPACN-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
SMILESCNC1CCCCc2c1cnn2-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c1-16-12-6-2-3-7-13-11(12)10-17-18(13)14-8-4-5-9-15(14)19(20)21/h4-5,8-10,12,16H,2-3,6-7H2,1H3
InChIKeyCVCWRZSFIKNGSX-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.77
Rot. Bonds3

About N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine

N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine (PubChem CID 107384304) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine.

Molecular Properties

Compound NameN-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
PubChem CID107384304
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC NameN-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
SMILESCNC1CCCCc2c1cnn2-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c1-16-12-6-2-3-7-13-11(12)10-17-18(13)14-8-4-5-9-15(14)19(20)21/h4-5,8-10,12,16H,2-3,6-7H2,1H3
InChIKeyCVCWRZSFIKNGSX-UHFFFAOYSA-N
XLogP2.77
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.77
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-(2,4-dichlorophenyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
CID 107384264
(R)-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropane-2-sulfinamide
CID 129104774
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 24817447
N-cyclobutyl-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 45202811
1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
CID 107384454
2-(2-nitrophenyl)pyrazol-3-amine
CID 10375626
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazine-3-carboxamide
CID 7678371
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-1-sulfonamide
CID 72863166
(4S)-1-cyclohexyl-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-amine
CID 97181762
4-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)piperidine
CID 133279989
1-[5-methyl-1-(2-nitrophenyl)pyrazol-4-yl]ethanamine
CID 43209038
N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62079703

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine?
The IUPAC name of N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine (CID 107384304) is N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine.
What is the SMILES notation for N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine?
The canonical SMILES for N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine is CNC1CCCCc2c1cnn2-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine?
The InChIKey is CVCWRZSFIKNGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-16-12-6-2-3-7-13-11(12)10-17-18(13)14-8-4-5-9-15(14)19(20)21/h4-5,8-10,12,16H,2-3,6-7H2,1H3.
What are the key properties of N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine?
N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine has a molecular weight of 286.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine is sourced from PubChem (CID 107384304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).