2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

C19H19N3O4 — CID 11187312

IUPAC2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCCc1cccc(C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C19H19N3O4/c1-3-12-7-4-6-11(2)15(12)10-20-19(26)22-17(23)13-8-5-9-14(18(24)25)16(13)21-22/h4-9,21H,3,10H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyPZPOHYIMHBWGMD-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.66
Rot. Bonds4

About 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (PubChem CID 11187312) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
PubChem CID11187312
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCCc1cccc(C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C19H19N3O4/c1-3-12-7-4-6-11(2)15(12)10-20-19(26)22-17(23)13-8-5-9-14(18(24)25)16(13)21-22/h4-9,21H,3,10H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyPZPOHYIMHBWGMD-UHFFFAOYSA-N
XLogP2.66
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.66
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-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The IUPAC name of 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (CID 11187312) is 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The canonical SMILES for 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is CCc1cccc(C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The InChIKey is PZPOHYIMHBWGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-3-12-7-4-6-11(2)15(12)10-20-19(26)22-17(23)13-8-5-9-14(18(24)25)16(13)21-22/h4-9,21H,3,10H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 11187312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).