4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid

C15H9ClFIN2O2 — CID 146187831

IUPAC4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2cnn(Cc3ccc(I)c(F)c3)c12
InChIInChI=1S/C15H9ClFIN2O2/c16-11-3-2-9(15(21)22)14-10(11)6-19-20(14)7-8-1-4-13(18)12(17)5-8/h1-6H,7H2,(H,21,22)
InChIKeyORWXIJDWSAOHCJ-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.18
Rot. Bonds3

About 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid

4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid (PubChem CID 146187831) has the molecular formula C15H9ClFIN2O2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid
PubChem CID146187831
Molecular FormulaC15H9ClFIN2O2
Molecular Weight430.60 g/mol
Exact Mass429.94
IUPAC Name4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2cnn(Cc3ccc(I)c(F)c3)c12
InChIInChI=1S/C15H9ClFIN2O2/c16-11-3-2-9(15(21)22)14-10(11)6-19-20(14)7-8-1-4-13(18)12(17)5-8/h1-6H,7H2,(H,21,22)
InChIKeyORWXIJDWSAOHCJ-UHFFFAOYSA-N
XLogP4.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
CID 86657096
4-[[4-chloro-1-[(4-cyclopropylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187978
4-prop-1-ynyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid
CID 166161943
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
methyl 7-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-4-carboxylate
CID 162609625
2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
CID 87361175
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 158754357
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
1-[(4-chloro-3-fluorophenyl)methyl]indazol-6-amine
CID 107880816
2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 139578515

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid?
The IUPAC name of 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid (CID 146187831) is 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid is O=C(O)c1ccc(Cl)c2cnn(Cc3ccc(I)c(F)c3)c12.
What is the InChIKey of 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid?
The InChIKey is ORWXIJDWSAOHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFIN2O2/c16-11-3-2-9(15(21)22)14-10(11)6-19-20(14)7-8-1-4-13(18)12(17)5-8/h1-6H,7H2,(H,21,22).
What are the key properties of 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid?
4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid has a molecular weight of 430.60 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid is sourced from PubChem (CID 146187831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).