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

C16H17ClN2O2 — CID 61295866

IUPAC1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2CCC(C)C3)c(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-9-3-5-13-11(7-9)15(16(20)21)18-19(13)14-6-4-10(2)8-12(14)17/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,21)
InChIKeyZBQWVYDIRRCTLH-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.66
Rot. Bonds2

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

1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 61295866) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID61295866
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2CCC(C)C3)c(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-9-3-5-13-11(7-9)15(16(20)21)18-19(13)14-6-4-10(2)8-12(14)17/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,21)
InChIKeyZBQWVYDIRRCTLH-UHFFFAOYSA-N
XLogP3.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 61295866) is 1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c3c2CCC(C)C3)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is ZBQWVYDIRRCTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-9-3-5-13-11(7-9)15(16(20)21)18-19(13)14-6-4-10(2)8-12(14)17/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 304.78 g/mol, XLogP of 3.66, 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-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 61295866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).