6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid

C22H13F3N4O5 — CID 68621511

IUPAC6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc3c(C(=O)O)n[nH]c3c2)cc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C22H13F3N4O5/c23-22(24,25)16-9-13(4-8-18(16)29(33)34)20(30)26-14-5-1-11(2-6-14)12-3-7-15-17(10-12)27-28-19(15)21(31)32/h1-10H,(H,26,30)(H,27,28)(H,31,32)
InChIKeyCQHVHOHZISYCAX-UHFFFAOYSA-N
MW470.36 g/mol
LogP5.11
Rot. Bonds5

About 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid

6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid (PubChem CID 68621511) has the molecular formula C22H13F3N4O5 and a molecular weight of 470.36 g/mol. Its IUPAC name is 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
PubChem CID68621511
Molecular FormulaC22H13F3N4O5
Molecular Weight470.36 g/mol
Exact Mass470.08
IUPAC Name6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc3c(C(=O)O)n[nH]c3c2)cc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C22H13F3N4O5/c23-22(24,25)16-9-13(4-8-18(16)29(33)34)20(30)26-14-5-1-11(2-6-14)12-3-7-15-17(10-12)27-28-19(15)21(31)32/h1-10H,(H,26,30)(H,27,28)(H,31,32)
InChIKeyCQHVHOHZISYCAX-UHFFFAOYSA-N
XLogP5.11
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.11
H-Bond Donors ≤ 53
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-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209
6-phenyl-1H-indazole-3-carboxylic acid
CID 74892779
6-(4-iodophenyl)-1H-indazole-3-carboxylic acid
CID 70882113
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid
CID 68622241
N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide
CID 58342104
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
CID 151925186
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46235932
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid (CID 68621511) is 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid is O=C(Nc1ccc(-c2ccc3c(C(=O)O)n[nH]c3c2)cc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The InChIKey is CQHVHOHZISYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4O5/c23-22(24,25)16-9-13(4-8-18(16)29(33)34)20(30)26-14-5-1-11(2-6-14)12-3-7-15-17(10-12)27-28-19(15)21(31)32/h1-10H,(H,26,30)(H,27,28)(H,31,32).
What are the key properties of 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid has a molecular weight of 470.36 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 68621511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).