2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

C20H21N3O4 — CID 11222369

IUPAC2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCc1cccc(C(C)C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C20H21N3O4/c1-11(2)13-7-4-6-12(3)16(13)10-21-20(27)23-18(24)14-8-5-9-15(19(25)26)17(14)22-23/h4-9,11,22H,10H2,1-3H3,(H,21,27)(H,25,26)
InChIKeyABLPLOCFMWFKLZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.22
Rot. Bonds4

About 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (PubChem CID 11222369) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
PubChem CID11222369
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCc1cccc(C(C)C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C20H21N3O4/c1-11(2)13-7-4-6-12(3)16(13)10-21-20(27)23-18(24)14-8-5-9-15(19(25)26)17(14)22-23/h4-9,11,22H,10H2,1-3H3,(H,21,27)(H,25,26)
InChIKeyABLPLOCFMWFKLZ-UHFFFAOYSA-N
XLogP3.22
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.22
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-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The IUPAC name of 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (CID 11222369) is 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is Cc1cccc(C(C)C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The InChIKey is ABLPLOCFMWFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-11(2)13-7-4-6-12(3)16(13)10-21-20(27)23-18(24)14-8-5-9-15(19(25)26)17(14)22-23/h4-9,11,22H,10H2,1-3H3,(H,21,27)(H,25,26).
What are the key properties of 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 11222369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).