4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid

C21H15N3O4 — CID 15508904

IUPAC4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid
SMILESCc1ccc2c(-c3ccc([N+](=O)[O-])cc3)nn(-c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C21H15N3O4/c1-13-2-11-18-19(12-13)23(16-7-5-15(6-8-16)21(25)26)22-20(18)14-3-9-17(10-4-14)24(27)28/h2-12H,1H3,(H,25,26)
InChIKeyVKRNCFRTOQHTDX-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.61
Rot. Bonds4

About 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid

4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid (PubChem CID 15508904) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid
PubChem CID15508904
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid
SMILESCc1ccc2c(-c3ccc([N+](=O)[O-])cc3)nn(-c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C21H15N3O4/c1-13-2-11-18-19(12-13)23(16-7-5-15(6-8-16)21(25)26)22-20(18)14-3-9-17(10-4-14)24(27)28/h2-12H,1H3,(H,25,26)
InChIKeyVKRNCFRTOQHTDX-UHFFFAOYSA-N
XLogP4.61
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(2-nitrophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2825127
4-(4,5,6,7-Tetrahydro-3,6,6-trimethyl-4-oxo-1H-indazol-1-yl)benzoic acid
CID 783121
4-(1H-1,2,3-benzotriazol-1-yl)-3-nitrobenzoic acid
CID 4962322
4-[3-[(2,6-Dichlorophenyl)methyl]indazol-1-yl]benzoic acid
CID 134154628
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-nitrobenzoic acid
CID 16194151
1-Methyl-5-nitro-1H-indazole-3-carboxylic acid
CID 57685857
1-Benzyl-3-(4'-hydroxycarbonyl-phenyl)-indazole
CID 10936347
3-(1-Benzylindazol-3-yl)benzoic acid
CID 11034818
6-Nitro-1-phenyl-1H-indazole-3-carboxylic acid
CID 15175500
4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid
CID 44427624
1,3-dimethyl-1H-indazole-5-carboxylic acid
CID 82603234
4-[3-trifluoromethyl-5-(4-trifluoromethylphenyl)-1H-pyrazol-1-yl]-benzoic acid
CID 44427622

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid?
The IUPAC name of 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid (CID 15508904) is 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid?
The canonical SMILES for 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid is Cc1ccc2c(-c3ccc([N+](=O)[O-])cc3)nn(-c3ccc(C(=O)O)cc3)c2c1.
What is the InChIKey of 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid?
The InChIKey is VKRNCFRTOQHTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-13-2-11-18-19(12-13)23(16-7-5-15(6-8-16)21(25)26)22-20(18)14-3-9-17(10-4-14)24(27)28/h2-12H,1H3,(H,25,26).
What are the key properties of 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid?
4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-3-(4-nitrophenyl)indazol-1-yl]benzoic acid is sourced from PubChem (CID 15508904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).