2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid

C17H14FN3O4 — CID 11290839

IUPAC2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid
SMILESCc1ccc(F)cc1CNC(=O)n1[nH]c2cccc(C(=O)O)c2c1=O
InChIInChI=1S/C17H14FN3O4/c1-9-5-6-11(18)7-10(9)8-19-17(25)21-15(22)14-12(16(23)24)3-2-4-13(14)20-21/h2-7,20H,8H2,1H3,(H,19,25)(H,23,24)
InChIKeySANJICBGFOAVDS-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.23
Rot. Bonds3

About 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid

2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid (PubChem CID 11290839) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid
PubChem CID11290839
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid
SMILESCc1ccc(F)cc1CNC(=O)n1[nH]c2cccc(C(=O)O)c2c1=O
InChIInChI=1S/C17H14FN3O4/c1-9-5-6-11(18)7-10(9)8-19-17(25)21-15(22)14-12(16(23)24)3-2-4-13(14)20-21/h2-7,20H,8H2,1H3,(H,19,25)(H,23,24)
InChIKeySANJICBGFOAVDS-UHFFFAOYSA-N
XLogP2.23
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid (CID 11290839) is 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid is Cc1ccc(F)cc1CNC(=O)n1[nH]c2cccc(C(=O)O)c2c1=O.
What is the InChIKey of 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid?
The InChIKey is SANJICBGFOAVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-9-5-6-11(18)7-10(9)8-19-17(25)21-15(22)14-12(16(23)24)3-2-4-13(14)20-21/h2-7,20H,8H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid?
2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid has a molecular weight of 343.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid is sourced from PubChem (CID 11290839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).