5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole

C12H11N3O2 — CID 15439117

IUPAC5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole
SMILESC=Cc1cc(C)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O2/c1-3-10-8-9(2)13-14(10)11-4-6-12(7-5-11)15(16)17/h3-8H,1H2,2H3
InChIKeyLWALYRNMYZJWFN-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.73
Rot. Bonds3

About 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole

5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole (PubChem CID 15439117) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole
PubChem CID15439117
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole
SMILESC=Cc1cc(C)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O2/c1-3-10-8-9(2)13-14(10)11-4-6-12(7-5-11)15(16)17/h3-8H,1H2,2H3
InChIKeyLWALYRNMYZJWFN-UHFFFAOYSA-N
XLogP2.73
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-phenylprop-2-enamide
CID 55519781
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
CID 43122053
4-(3,5-dimethylpyrazol-1-yl)-N'-(4-nitrophenyl)benzohydrazide
CID 4862138
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide
CID 167892206
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564
(E)-3-(4-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519162
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole (CID 15439117) is 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole is C=Cc1cc(C)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole?
The InChIKey is LWALYRNMYZJWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-3-10-8-9(2)13-14(10)11-4-6-12(7-5-11)15(16)17/h3-8H,1H2,2H3.
What are the key properties of 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole?
5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole has a molecular weight of 229.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 15439117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).