3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one

C22H17N3O3 — CID 132531225

IUPAC3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)n1ncc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O3/c26-22(17-10-12-19(13-11-17)25(27)28)14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)15-23-24/h1-13,15,21H,14H2
InChIKeyRGLYILQLCOHXOU-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.81
Rot. Bonds6

About 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one

3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one (PubChem CID 132531225) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one
PubChem CID132531225
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)n1ncc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O3/c26-22(17-10-12-19(13-11-17)25(27)28)14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)15-23-24/h1-13,15,21H,14H2
InChIKeyRGLYILQLCOHXOU-UHFFFAOYSA-N
XLogP4.81
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
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-indazol-1-yl-3-phenylpropanenitrile
CID 55117824
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
N-ethyl-2-indazol-1-yl-2-phenylethanamine
CID 62448087
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
CID 10868546
1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
CID 155801921
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one
CID 71538013
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957

Frequently Asked Questions

What is the IUPAC name of 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one (CID 132531225) is 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one is O=C(CC(c1ccccc1)n1ncc2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The InChIKey is RGLYILQLCOHXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-22(17-10-12-19(13-11-17)25(27)28)14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)15-23-24/h1-13,15,21H,14H2.
What are the key properties of 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one?
3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one has a molecular weight of 371.40 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 132531225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).