1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine

C13H13ClIN3 — CID 107608587

IUPAC1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESNc1nn(-c2ccc(I)cc2Cl)c2c1CCCC2
InChIInChI=1S/C13H13ClIN3/c14-10-7-8(15)5-6-12(10)18-11-4-2-1-3-9(11)13(16)17-18/h5-7H,1-4H2,(H2,16,17)
InChIKeyCTYINEKYEDGOPO-UHFFFAOYSA-N
MW373.63 g/mol
LogP3.59
Rot. Bonds1

About 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine

1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine (PubChem CID 107608587) has the molecular formula C13H13ClIN3 and a molecular weight of 373.63 g/mol. Its IUPAC name is 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine.

Molecular Properties

Compound Name1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine
PubChem CID107608587
Molecular FormulaC13H13ClIN3
Molecular Weight373.63 g/mol
Exact Mass372.98
IUPAC Name1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESNc1nn(-c2ccc(I)cc2Cl)c2c1CCCC2
InChIInChI=1S/C13H13ClIN3/c14-10-7-8(15)5-6-12(10)18-11-4-2-1-3-9(11)13(16)17-18/h5-7H,1-4H2,(H2,16,17)
InChIKeyCTYINEKYEDGOPO-UHFFFAOYSA-N
XLogP3.59
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 107607130
1-(2-chloro-5-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 107532030
1-(5-bromo-2-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 114261534
1-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942490
3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19626969
1-(4-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942606
1-(4-bromo-3-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-amine
CID 114261535
1-naphthalen-2-yl-4,5,6,7-tetrahydroindazol-3-amine
CID 102942370
1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 169325956
1-(2,4-dichloro-6-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942698
1-quinolin-5-yl-4,5,6,7-tetrahydroindazol-3-amine
CID 102942328
1-(2-bromo-3-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-amine
CID 102943027

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The IUPAC name of 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine (CID 107608587) is 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine.
What is the SMILES notation for 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The canonical SMILES for 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine is Nc1nn(-c2ccc(I)cc2Cl)c2c1CCCC2.
What is the InChIKey of 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The InChIKey is CTYINEKYEDGOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN3/c14-10-7-8(15)5-6-12(10)18-11-4-2-1-3-9(11)13(16)17-18/h5-7H,1-4H2,(H2,16,17).
What are the key properties of 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine has a molecular weight of 373.63 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine is sourced from PubChem (CID 107608587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).