2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

C17H14FN3O4 — CID 68840870

IUPAC2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCN(Cc1cccc(F)c1)C(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C17H14FN3O4/c1-20(9-10-4-2-5-11(18)8-10)17(25)21-15(22)12-6-3-7-13(16(23)24)14(12)19-21/h2-8,19H,9H2,1H3,(H,23,24)
InChIKeyMZBURMGYUVFMDJ-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.27
Rot. Bonds3

About 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (PubChem CID 68840870) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
PubChem CID68840870
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCN(Cc1cccc(F)c1)C(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C17H14FN3O4/c1-20(9-10-4-2-5-11(18)8-10)17(25)21-15(22)12-6-3-7-13(16(23)24)14(12)19-21/h2-8,19H,9H2,1H3,(H,23,24)
InChIKeyMZBURMGYUVFMDJ-UHFFFAOYSA-N
XLogP2.27
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (CID 68840870) is 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is CN(Cc1cccc(F)c1)C(=O)n1[nH]c2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The InChIKey is MZBURMGYUVFMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-20(9-10-4-2-5-11(18)8-10)17(25)21-15(22)12-6-3-7-13(16(23)24)14(12)19-21/h2-8,19H,9H2,1H3,(H,23,24).
What are the key properties of 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid has a molecular weight of 343.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 68840870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).