1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid

C19H18ClFN2O3 — CID 71626000

IUPAC1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1c(F)cc(Cl)cc1Cn1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H18ClFN2O3/c1-11(2)10-26-18-14(6-15(20)7-16(18)21)9-23-17-4-3-12(19(24)25)5-13(17)8-22-23/h3-8,11H,9-10H2,1-2H3,(H,24,25)
InChIKeySAIUGERODFQFGQ-UHFFFAOYSA-N
MW376.82 g/mol
LogP4.61
Rot. Bonds6

About 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid

1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid (PubChem CID 71626000) has the molecular formula C19H18ClFN2O3 and a molecular weight of 376.82 g/mol. Its IUPAC name is 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
PubChem CID71626000
Molecular FormulaC19H18ClFN2O3
Molecular Weight376.82 g/mol
Exact Mass376.10
IUPAC Name1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1c(F)cc(Cl)cc1Cn1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H18ClFN2O3/c1-11(2)10-26-18-14(6-15(20)7-16(18)21)9-23-17-4-3-12(19(24)25)5-13(17)8-22-23/h3-8,11H,9-10H2,1-2H3,(H,24,25)
InChIKeySAIUGERODFQFGQ-UHFFFAOYSA-N
XLogP4.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The IUPAC name of 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid (CID 71626000) is 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid is CC(C)COc1c(F)cc(Cl)cc1Cn1ncc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The InChIKey is SAIUGERODFQFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3/c1-11(2)10-26-18-14(6-15(20)7-16(18)21)9-23-17-4-3-12(19(24)25)5-13(17)8-22-23/h3-8,11H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid has a molecular weight of 376.82 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-3-fluoro-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid is sourced from PubChem (CID 71626000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).