1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C14H11BrCl2N2O2 — CID 107791434

IUPAC1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Br)c(Cl)c2Cl)c2c1CCCC2
InChIInChI=1S/C14H11BrCl2N2O2/c15-8-5-6-10(12(17)11(8)16)19-9-4-2-1-3-7(9)13(18-19)14(20)21/h5-6H,1-4H2,(H,20,21)
InChIKeyWEGYSJDFFKTQIC-UHFFFAOYSA-N
MW390.06 g/mol
LogP4.52
Rot. Bonds2

About 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 107791434) has the molecular formula C14H11BrCl2N2O2 and a molecular weight of 390.06 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID107791434
Molecular FormulaC14H11BrCl2N2O2
Molecular Weight390.06 g/mol
Exact Mass387.94
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Br)c(Cl)c2Cl)c2c1CCCC2
InChIInChI=1S/C14H11BrCl2N2O2/c15-8-5-6-10(12(17)11(8)16)19-9-4-2-1-3-7(9)13(18-19)14(20)21/h5-6H,1-4H2,(H,20,21)
InChIKeyWEGYSJDFFKTQIC-UHFFFAOYSA-N
XLogP4.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.06
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16778003
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 107607130
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-(4-bromo-2,6-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 28993505
1-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771404
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
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-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16771623
1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28976720

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 107791434) is 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Br)c(Cl)c2Cl)c2c1CCCC2.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is WEGYSJDFFKTQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2O2/c15-8-5-6-10(12(17)11(8)16)19-9-4-2-1-3-7(9)13(18-19)14(20)21/h5-6H,1-4H2,(H,20,21).
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 390.06 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 107791434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).