3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine

C14H16N4O2 — CID 82592611

IUPAC3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c2c1C(N)CCC2
InChIInChI=1S/C14H16N4O2/c1-9-14-12(15)6-3-7-13(14)17(16-9)10-4-2-5-11(8-10)18(19)20/h2,4-5,8,12H,3,6-7,15H2,1H3
InChIKeyDWIREBZQQXFRTJ-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.43
Rot. Bonds2

About 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine

3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 82592611) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID82592611
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c2c1C(N)CCC2
InChIInChI=1S/C14H16N4O2/c1-9-14-12(15)6-3-7-13(14)17(16-9)10-4-2-5-11(8-10)18(19)20/h2,4-5,8,12H,3,6-7,15H2,1H3
InChIKeyDWIREBZQQXFRTJ-UHFFFAOYSA-N
XLogP2.43
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.43
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

3-cyclopropyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592613
1-(2,3-dichlorophenyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 82592658
(4R)-4-amino-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 125481313
4-methoxy-3-methyl-1-(3-nitrophenyl)pyrazolo[3,4-b]quinoline
CID 124925417
2-[1-(3-chlorophenyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591864
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
2-(3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-amine
CID 65348974
6-methyl-4-(3-nitrophenyl)pyrazolo[3,4-c][1,2,5]oxadiazole
CID 11086031
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide
CID 116647241
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
3-(2,2-dimethylpropyl)-1-(3-nitrophenyl)pyrazol-5-amine
CID 61210624

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine (CID 82592611) is 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine is Cc1nn(-c2cccc([N+](=O)[O-])c2)c2c1C(N)CCC2.
What is the InChIKey of 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is DWIREBZQQXFRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-14-12(15)6-3-7-13(14)17(16-9)10-4-2-5-11(8-10)18(19)20/h2,4-5,8,12H,3,6-7,15H2,1H3.
What are the key properties of 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine?
3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 272.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 82592611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).