1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone

C13H13N3O3 — CID 63064038

IUPAC1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O3/c1-10(17)12-8-14-15(9-12)7-6-11-4-2-3-5-13(11)16(18)19/h2-5,8-9H,6-7H2,1H3
InChIKeyXKWXEGAJAWFSNX-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.24
Rot. Bonds5

About 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone

1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone (PubChem CID 63064038) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone
PubChem CID63064038
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O3/c1-10(17)12-8-14-15(9-12)7-6-11-4-2-3-5-13(11)16(18)19/h2-5,8-9H,6-7H2,1H3
InChIKeyXKWXEGAJAWFSNX-UHFFFAOYSA-N
XLogP2.24
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.24
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

1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone
CID 71725241
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969
3-(4-acetylpyrazol-1-yl)propanenitrile
CID 122240670
1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114696008
2-[2-(2-nitrophenyl)ethylamino]-N-propan-2-ylacetamide
CID 63062439
(2-nitrophenyl)methylcarbamic acid
CID 18621803
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
CID 79309794
2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
CID 79109549
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone (CID 63064038) is 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(CCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone?
The InChIKey is XKWXEGAJAWFSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-10(17)12-8-14-15(9-12)7-6-11-4-2-3-5-13(11)16(18)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone?
1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone has a molecular weight of 259.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 63064038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).