2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid

C21H23N3O4 — CID 11440421

IUPAC2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid
SMILESCCCCc1cccc(C)c1CNC(=O)n1[nH]c2cccc(C(=O)O)c2c1=O
InChIInChI=1S/C21H23N3O4/c1-3-4-8-14-9-5-7-13(2)16(14)12-22-21(28)24-19(25)18-15(20(26)27)10-6-11-17(18)23-24/h5-7,9-11,23H,3-4,8,12H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyVIMMYIKRDVBWAG-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.44
Rot. Bonds6

About 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid

2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid (PubChem CID 11440421) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid
PubChem CID11440421
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid
SMILESCCCCc1cccc(C)c1CNC(=O)n1[nH]c2cccc(C(=O)O)c2c1=O
InChIInChI=1S/C21H23N3O4/c1-3-4-8-14-9-5-7-13(2)16(14)12-22-21(28)24-19(25)18-15(20(26)27)10-6-11-17(18)23-24/h5-7,9-11,23H,3-4,8,12H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyVIMMYIKRDVBWAG-UHFFFAOYSA-N
XLogP3.44
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.44
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-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid?
The IUPAC name of 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid (CID 11440421) is 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid is CCCCc1cccc(C)c1CNC(=O)n1[nH]c2cccc(C(=O)O)c2c1=O.
What is the InChIKey of 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid?
The InChIKey is VIMMYIKRDVBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-4-8-14-9-5-7-13(2)16(14)12-22-21(28)24-19(25)18-15(20(26)27)10-6-11-17(18)23-24/h5-7,9-11,23H,3-4,8,12H2,1-2H3,(H,22,28)(H,26,27).
What are the key properties of 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid?
2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid is sourced from PubChem (CID 11440421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).