1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C14H12ClIN2O2 — CID 107607130

IUPAC1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(I)cc2Cl)c2c1CCCC2
InChIInChI=1S/C14H12ClIN2O2/c15-10-7-8(16)5-6-12(10)18-11-4-2-1-3-9(11)13(17-18)14(19)20/h5-7H,1-4H2,(H,19,20)
InChIKeyHAVRBBPOXIWKSU-UHFFFAOYSA-N
MW402.62 g/mol
LogP3.71
Rot. Bonds2

About 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 107607130) has the molecular formula C14H12ClIN2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID107607130
Molecular FormulaC14H12ClIN2O2
Molecular Weight402.62 g/mol
Exact Mass401.96
IUPAC Name1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(I)cc2Cl)c2c1CCCC2
InChIInChI=1S/C14H12ClIN2O2/c15-10-7-8(16)5-6-12(10)18-11-4-2-1-3-9(11)13(17-18)14(19)20/h5-7H,1-4H2,(H,19,20)
InChIKeyHAVRBBPOXIWKSU-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 53.71
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-tetrahydroindazol-3-amine
CID 107608587
1-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61288079
1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287059
1-(2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16778003
1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 107791434
1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28976720
1-(4-bromo-2,6-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 28993505
1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771372
1-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287468
1-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771404
1-(2,4-dichlorophenyl)-N,N-dimethyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71932378
1-(2,4-dichlorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71932377

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 107607130) is 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(I)cc2Cl)c2c1CCCC2.
What is the InChIKey of 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is HAVRBBPOXIWKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O2/c15-10-7-8(16)5-6-12(10)18-11-4-2-1-3-9(11)13(17-18)14(19)20/h5-7H,1-4H2,(H,19,20).
What are the key properties of 1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 402.62 g/mol, XLogP of 3.71, 2 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-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 107607130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).