1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine

C13H13FN4O2 — CID 102942606

IUPAC1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESNc1nn(-c2ccc(F)cc2[N+](=O)[O-])c2c1CCCC2
InChIInChI=1S/C13H13FN4O2/c14-8-5-6-11(12(7-8)18(19)20)17-10-4-2-1-3-9(10)13(15)16-17/h5-7H,1-4H2,(H2,15,16)
InChIKeyIMOQDRCSDCDOFC-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.38
Rot. Bonds2

About 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine

1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine (PubChem CID 102942606) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
PubChem CID102942606
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESNc1nn(-c2ccc(F)cc2[N+](=O)[O-])c2c1CCCC2
InChIInChI=1S/C13H13FN4O2/c14-8-5-6-11(12(7-8)18(19)20)17-10-4-2-1-3-9(10)13(15)16-17/h5-7H,1-4H2,(H2,15,16)
InChIKeyIMOQDRCSDCDOFC-UHFFFAOYSA-N
XLogP2.38
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.38
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-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942792
1-(4-methyl-3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-amine
CID 102942644
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 107608587
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
1-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771404
1-(4-fluoro-2-nitrophenyl)-6-nitroindazole
CID 9029813
1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
CID 62662917
1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-amine
CID 102942537
1-(4-fluoro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381072
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine (CID 102942606) is 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine is Nc1nn(-c2ccc(F)cc2[N+](=O)[O-])c2c1CCCC2.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The InChIKey is IMOQDRCSDCDOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-8-5-6-11(12(7-8)18(19)20)17-10-4-2-1-3-9(10)13(15)16-17/h5-7H,1-4H2,(H2,15,16).
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine has a molecular weight of 276.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine is sourced from PubChem (CID 102942606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).