4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid

C23H19N3O4 — CID 155534637

IUPAC4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid
SMILESCc1cc(Cc2ccc3c(cnn3-c3ccc(C(=O)O)cc3)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C23H19N3O4/c1-14-9-18(22(26(29)30)10-15(14)2)11-16-3-8-21-19(12-16)13-24-25(21)20-6-4-17(5-7-20)23(27)28/h3-10,12-13H,11H2,1-2H3,(H,27,28)
InChIKeyUXQNHNWPHKBBDY-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.84
Rot. Bonds5

About 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid

4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid (PubChem CID 155534637) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid
PubChem CID155534637
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid
SMILESCc1cc(Cc2ccc3c(cnn3-c3ccc(C(=O)O)cc3)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C23H19N3O4/c1-14-9-18(22(26(29)30)10-15(14)2)11-16-3-8-21-19(12-16)13-24-25(21)20-6-4-17(5-7-20)23(27)28/h3-10,12-13H,11H2,1-2H3,(H,27,28)
InChIKeyUXQNHNWPHKBBDY-UHFFFAOYSA-N
XLogP4.84
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.84
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

4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[c]pyrazol-1-yl]benzoic acid
CID 6215810
4-[(6Z)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
CID 44825344
6-Phenyl-1-(pyridin-4-ylmethyl)indazole-4-carboxylic acid
CID 71601937
1-[(2,6-Dimethylphenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 68184291
1-(2,6-dimethylbenzyl)-3-methyl-1H-indazole-6-carboxylic acid
CID 68184383
Benzoic acid, p-(2H-indazol-2-yl)-
CID 54730
5-Fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid
CID 71452931
3-[[3-[5-[4-(Trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid
CID 90671793
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
3-(1-Benzylindazol-3-yl)benzoic acid
CID 11034818

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid (CID 155534637) is 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid is Cc1cc(Cc2ccc3c(cnn3-c3ccc(C(=O)O)cc3)c2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid?
The InChIKey is UXQNHNWPHKBBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14-9-18(22(26(29)30)10-15(14)2)11-16-3-8-21-19(12-16)13-24-25(21)20-6-4-17(5-7-20)23(27)28/h3-10,12-13H,11H2,1-2H3,(H,27,28).
What are the key properties of 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid?
4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid is sourced from PubChem (CID 155534637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).