2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

C17H15N3O4 — CID 68840390

IUPAC2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C17H15N3O4/c1-19(10-11-6-3-2-4-7-11)17(24)20-15(21)12-8-5-9-13(16(22)23)14(12)18-20/h2-9,18H,10H2,1H3,(H,22,23)
InChIKeyKWLXVZMSXMVBLE-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.13
Rot. Bonds3

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

2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (PubChem CID 68840390) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
PubChem CID68840390
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C17H15N3O4/c1-19(10-11-6-3-2-4-7-11)17(24)20-15(21)12-8-5-9-13(16(22)23)14(12)18-20/h2-9,18H,10H2,1H3,(H,22,23)
InChIKeyKWLXVZMSXMVBLE-UHFFFAOYSA-N
XLogP2.13
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.13
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-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The IUPAC name of 2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (CID 68840390) is 2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The canonical SMILES for 2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is CN(Cc1ccccc1)C(=O)n1[nH]c2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The InChIKey is KWLXVZMSXMVBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-19(10-11-6-3-2-4-7-11)17(24)20-15(21)12-8-5-9-13(16(22)23)14(12)18-20/h2-9,18H,10H2,1H3,(H,22,23).
What are the key properties of 2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 68840390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).