1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone

C14H13N3O3 — CID 104613728

IUPAC1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(-n2ccc(C3CC3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O3/c1-9(18)12-8-11(4-5-14(12)17(19)20)16-7-6-13(15-16)10-2-3-10/h4-8,10H,2-3H2,1H3
InChIKeyWWGCLIZGSSLHMO-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.86
Rot. Bonds4

About 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone

1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone (PubChem CID 104613728) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone
PubChem CID104613728
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(-n2ccc(C3CC3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O3/c1-9(18)12-8-11(4-5-14(12)17(19)20)16-7-6-13(15-16)10-2-3-10/h4-8,10H,2-3H2,1H3
InChIKeyWWGCLIZGSSLHMO-UHFFFAOYSA-N
XLogP2.86
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.86
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-[3-(3-cyclopropylpyrazol-1-yl)phenyl]ethanone
CID 79167207
(1R)-1-[4-(3-cyclopropylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 63372046
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-(4-bromo-2-nitrophenyl)-3-cyclopropylpyrazole
CID 62491933
5-(3-cyclopropylpyrazol-1-yl)-4-fluoro-2-nitrobenzoic acid
CID 62494806
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate
CID 153293871
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[2-(3-cyclopropylpyrazol-1-yl)-5-fluorophenyl]ethanone
CID 62488982
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone (CID 104613728) is 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone is CC(=O)c1cc(-n2ccc(C3CC3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone?
The InChIKey is WWGCLIZGSSLHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9(18)12-8-11(4-5-14(12)17(19)20)16-7-6-13(15-16)10-2-3-10/h4-8,10H,2-3H2,1H3.
What are the key properties of 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone?
1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone has a molecular weight of 271.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).