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

C14H16N4O2 — CID 102942792

IUPAC1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESCc1cc(-n2nc(N)c3c2CCCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c1-9-8-10(6-7-12(9)18(19)20)17-13-5-3-2-4-11(13)14(15)16-17/h6-8H,2-5H2,1H3,(H2,15,16)
InChIKeyLAIDNWHZIYLNNS-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.55
Rot. Bonds2

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

1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine (PubChem CID 102942792) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
PubChem CID102942792
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESCc1cc(-n2nc(N)c3c2CCCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c1-9-8-10(6-7-12(9)18(19)20)17-13-5-3-2-4-11(13)14(15)16-17/h6-8H,2-5H2,1H3,(H2,15,16)
InChIKeyLAIDNWHZIYLNNS-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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-(4-methyl-3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-amine
CID 102942644
1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942606
5-methyl-1-(3-methyl-4-nitrophenyl)triazol-4-amine
CID 79508197
1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942698
1-naphthalen-2-yl-4,5,6,7-tetrahydroindazol-3-amine
CID 102942370
1-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942361
1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
CID 79508306
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-amine
CID 102942537
1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
CID 110458780
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine (CID 102942792) is 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine is Cc1cc(-n2nc(N)c3c2CCCC3)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The InChIKey is LAIDNWHZIYLNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-8-10(6-7-12(9)18(19)20)17-13-5-3-2-4-11(13)14(15)16-17/h6-8H,2-5H2,1H3,(H2,15,16).
What are the key properties of 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine has a molecular weight of 272.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine is sourced from PubChem (CID 102942792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).