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

C21H23N3O4 — CID 11222758

IUPAC2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCc1cccc(C(C)(C)C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C21H23N3O4/c1-12-7-5-10-16(21(2,3)4)15(12)11-22-20(28)24-18(25)13-8-6-9-14(19(26)27)17(13)23-24/h5-10,23H,11H2,1-4H3,(H,22,28)(H,26,27)
InChIKeyAJCNZSGFZQZOQK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.39
Rot. Bonds3

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

2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (PubChem CID 11222758) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
PubChem CID11222758
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESCc1cccc(C(C)(C)C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C21H23N3O4/c1-12-7-5-10-16(21(2,3)4)15(12)11-22-20(28)24-18(25)13-8-6-9-14(19(26)27)17(13)23-24/h5-10,23H,11H2,1-4H3,(H,22,28)(H,26,27)
InChIKeyAJCNZSGFZQZOQK-UHFFFAOYSA-N
XLogP3.39
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.39
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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Related Compounds

2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid
CID 11290839
2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
CID 11348472
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic Acid
CID 11485772
2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
CID 68838861
2-[(3-fluorophenyl)methyl-methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
CID 68840870
1-(2-Fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
CID 70969030
2-Amino-3-[[2-(trifluoromethyl)phenyl]methylcarbamoylcarbamoyl]benzoic acid
CID 142955362
2-Amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955417
[1-(2-Fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium
CID 163428373
2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid
CID 11152579
2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
CID 11187312
2-[(2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-6-carboxylic acid
CID 11198138

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The IUPAC name of 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (CID 11222758) is 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The canonical SMILES for 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is Cc1cccc(C(C)(C)C)c1CNC(=O)n1[nH]c2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The InChIKey is AJCNZSGFZQZOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12-7-5-10-16(21(2,3)4)15(12)11-22-20(28)24-18(25)13-8-6-9-14(19(26)27)17(13)23-24/h5-10,23H,11H2,1-4H3,(H,22,28)(H,26,27).
What are the key properties of 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 11222758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).