1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid

C16H12ClFN2O4S — CID 91584953

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(C(=O)O)nn(Cc3ccc(Cl)cc3F)c2c1
InChIInChI=1S/C16H12ClFN2O4S/c1-25(23,24)11-4-5-12-14(7-11)20(19-15(12)16(21)22)8-9-2-3-10(17)6-13(9)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyCXCUZSKTYNOYTQ-UHFFFAOYSA-N
MW382.80 g/mol
LogP2.98
Rot. Bonds4

About 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid

1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid (PubChem CID 91584953) has the molecular formula C16H12ClFN2O4S and a molecular weight of 382.80 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid
PubChem CID91584953
Molecular FormulaC16H12ClFN2O4S
Molecular Weight382.80 g/mol
Exact Mass382.02
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(C(=O)O)nn(Cc3ccc(Cl)cc3F)c2c1
InChIInChI=1S/C16H12ClFN2O4S/c1-25(23,24)11-4-5-12-14(7-11)20(19-15(12)16(21)22)8-9-2-3-10(17)6-13(9)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyCXCUZSKTYNOYTQ-UHFFFAOYSA-N
XLogP2.98
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoroindazole-3-carboxylic acid
CID 66888571
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888548
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid
CID 69405368
1-[(2,4-dichlorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylic acid
CID 11696000
6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carbohydrazide
CID 11638599
1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carbohydrazide
CID 66889166
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 58796837
1-[(2-chloro-4-fluorophenyl)methyl]-6-(fluoromethyl)indazole-3-carboxylic acid
CID 66871881
1-[(4-chloro-2-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11666981
1-[(2,4-dichlorophenyl)methyl]-5-iodoindazole-3-carboxylic acid
CID 71216306
1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
CID 66888999

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid (CID 91584953) is 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid is CS(=O)(=O)c1ccc2c(C(=O)O)nn(Cc3ccc(Cl)cc3F)c2c1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid?
The InChIKey is CXCUZSKTYNOYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O4S/c1-25(23,24)11-4-5-12-14(7-11)20(19-15(12)16(21)22)8-9-2-3-10(17)6-13(9)18/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid has a molecular weight of 382.80 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid is sourced from PubChem (CID 91584953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).