1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone

C16H13N3O4 — CID 167530496

IUPAC1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccco2)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H13N3O4/c1-10-15(11(2)20)16(14-4-3-9-23-14)17-18(10)12-5-7-13(8-6-12)19(21)22/h3-9H,1-2H3
InChIKeyYKRSZQSTZRGALA-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.55
Rot. Bonds4

About 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone

1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone (PubChem CID 167530496) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone
PubChem CID167530496
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccco2)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H13N3O4/c1-10-15(11(2)20)16(14-4-3-9-23-14)17-18(10)12-5-7-13(8-6-12)19(21)22/h3-9H,1-2H3
InChIKeyYKRSZQSTZRGALA-UHFFFAOYSA-N
XLogP3.55
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
3-(furan-2-yl)-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]pyrazole-5-carboxamide
CID 1053683
(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile
CID 100989258
1-(furan-2-yl)-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]benzimidazole
CID 1284656
[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3470486
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314
(4-ethylpiperazin-1-yl)-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 1053696
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone (CID 167530496) is 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone is CC(=O)c1c(-c2ccco2)nn(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone?
The InChIKey is YKRSZQSTZRGALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10-15(11(2)20)16(14-4-3-9-23-14)17-18(10)12-5-7-13(8-6-12)19(21)22/h3-9H,1-2H3.
What are the key properties of 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone?
1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone has a molecular weight of 311.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 167530496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).