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

C13H12Cl2N4O2 — CID 102942698

IUPAC1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESNc1nn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])c2c1CCCC2
InChIInChI=1S/C13H12Cl2N4O2/c14-7-5-9(15)12(11(6-7)19(20)21)18-10-4-2-1-3-8(10)13(16)17-18/h5-6H,1-4H2,(H2,16,17)
InChIKeyGHHJQIYHGUBFKK-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.55
Rot. Bonds2

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

1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine (PubChem CID 102942698) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine.

Molecular Properties

Compound Name1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
PubChem CID102942698
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Name1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESNc1nn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])c2c1CCCC2
InChIInChI=1S/C13H12Cl2N4O2/c14-7-5-9(15)12(11(6-7)19(20)21)18-10-4-2-1-3-8(10)13(16)17-18/h5-6H,1-4H2,(H2,16,17)
InChIKeyGHHJQIYHGUBFKK-UHFFFAOYSA-N
XLogP3.55
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.55
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-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942490
1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942792
1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942606
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-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
CID 62056002
1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381249
1-(4-bromo-2,6-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 28993505
1-naphthalen-2-yl-4,5,6,7-tetrahydroindazol-3-amine
CID 102942370
5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole
CID 21292470
3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460478
1-(5-bromo-2-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 114261534

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The IUPAC name of 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine (CID 102942698) is 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine.
What is the SMILES notation for 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The canonical SMILES for 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine is Nc1nn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])c2c1CCCC2.
What is the InChIKey of 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The InChIKey is GHHJQIYHGUBFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c14-7-5-9(15)12(11(6-7)19(20)21)18-10-4-2-1-3-8(10)13(16)17-18/h5-6H,1-4H2,(H2,16,17).
What are the key properties of 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine has a molecular weight of 327.17 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine is sourced from PubChem (CID 102942698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).