1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid

C16H12F2N2O2 — CID 58182963

IUPAC1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid
SMILESCc1ccc2c(C(=O)O)nn(Cc3ccc(F)cc3F)c2c1
InChIInChI=1S/C16H12F2N2O2/c1-9-2-5-12-14(6-9)20(19-15(12)16(21)22)8-10-3-4-11(17)7-13(10)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyQIWZEDCLTXQRBQ-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.37
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid (PubChem CID 58182963) has the molecular formula C16H12F2N2O2 and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid
PubChem CID58182963
Molecular FormulaC16H12F2N2O2
Molecular Weight302.28 g/mol
Exact Mass302.09
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid
SMILESCc1ccc2c(C(=O)O)nn(Cc3ccc(F)cc3F)c2c1
InChIInChI=1S/C16H12F2N2O2/c1-9-2-5-12-14(6-9)20(19-15(12)16(21)22)8-10-3-4-11(17)7-13(10)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyQIWZEDCLTXQRBQ-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid (CID 58182963) is 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid is Cc1ccc2c(C(=O)O)nn(Cc3ccc(F)cc3F)c2c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid?
The InChIKey is QIWZEDCLTXQRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O2/c1-9-2-5-12-14(6-9)20(19-15(12)16(21)22)8-10-3-4-11(17)7-13(10)18/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid is sourced from PubChem (CID 58182963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).