2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid

C17H15N3O4 — CID 11198138

IUPAC2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid
SMILESCc1ccccc1CNC(=O)n1[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C17H15N3O4/c1-10-4-2-3-5-12(10)9-18-17(24)20-15(21)13-7-6-11(16(22)23)8-14(13)19-20/h2-8,19H,9H2,1H3,(H,18,24)(H,22,23)
InChIKeyMUICRQPPTOMMCM-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.09
Rot. Bonds3

About 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid

2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid (PubChem CID 11198138) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid
PubChem CID11198138
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid
SMILESCc1ccccc1CNC(=O)n1[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C17H15N3O4/c1-10-4-2-3-5-12(10)9-18-17(24)20-15(21)13-7-6-11(16(22)23)8-14(13)19-20/h2-8,19H,9H2,1H3,(H,18,24)(H,22,23)
InChIKeyMUICRQPPTOMMCM-UHFFFAOYSA-N
XLogP2.09
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.09
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-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid?
The IUPAC name of 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid (CID 11198138) is 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid?
The canonical SMILES for 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid is Cc1ccccc1CNC(=O)n1[nH]c2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid?
The InChIKey is MUICRQPPTOMMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10-4-2-3-5-12(10)9-18-17(24)20-15(21)13-7-6-11(16(22)23)8-14(13)19-20/h2-8,19H,9H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid?
2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid is sourced from PubChem (CID 11198138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).