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

C15H14ClFN2O2 — CID 61295867

IUPAC1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCC1CCc2c(c(C(=O)O)nn2-c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H14ClFN2O2/c1-8-2-4-12-10(6-8)14(15(20)21)18-19(12)13-5-3-9(17)7-11(13)16/h3,5,7-8H,2,4,6H2,1H3,(H,20,21)
InChIKeyUKBVJBWRLFTSSS-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.49
Rot. Bonds2

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

1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 61295867) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID61295867
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCC1CCc2c(c(C(=O)O)nn2-c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H14ClFN2O2/c1-8-2-4-12-10(6-8)14(15(20)21)18-19(12)13-5-3-9(17)7-11(13)16/h3,5,7-8H,2,4,6H2,1H3,(H,20,21)
InChIKeyUKBVJBWRLFTSSS-UHFFFAOYSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.49
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-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 61295867) is 1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CC1CCc2c(c(C(=O)O)nn2-c2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is UKBVJBWRLFTSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-8-2-4-12-10(6-8)14(15(20)21)18-19(12)13-5-3-9(17)7-11(13)16/h3,5,7-8H,2,4,6H2,1H3,(H,20,21).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(2-chloro-4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 308.74 g/mol, XLogP of 3.49, 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-fluorophenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 61295867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).