1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole

C12H12N4O4 — CID 15189211

IUPAC1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C12H12N4O4/c1-7-8(2)13-14(9(7)3)11-5-4-10(15(17)18)6-12(11)16(19)20/h4-6H,1-3H3
InChIKeyVDMSOXIJZIXMBC-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.61
Rot. Bonds3

About 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole

1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole (PubChem CID 15189211) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole
PubChem CID15189211
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C12H12N4O4/c1-7-8(2)13-14(9(7)3)11-5-4-10(15(17)18)6-12(11)16(19)20/h4-6H,1-3H3
InChIKeyVDMSOXIJZIXMBC-UHFFFAOYSA-N
XLogP2.61
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.61
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-(2-nitrophenyl)-1H-pyrazole
CID 676927
3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole
CID 796703
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazine
CID 2771418
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
3,5-Dimethyl-4-nitroso-1-phenylpyrazole
CID 12853
1-[3-(3,5-Dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 2845118
1-(2,4-Dinitrophenyl)-3,5-dimethylpyrazole
CID 344769
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
1-(2,4-Dinitrophenyl)pyrazole
CID 101487
3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 3910745
Pyrazole, 3,4,5-trimethyl-1-(p-nitro)phenyl-
CID 12888152
Pyrazole, 3-methyl-1-(2,4-dinitro)phenyl-
CID 13173025

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole?
The IUPAC name of 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole (CID 15189211) is 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole is Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole?
The InChIKey is VDMSOXIJZIXMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-8(2)13-14(9(7)3)11-5-4-10(15(17)18)6-12(11)16(19)20/h4-6H,1-3H3.
What are the key properties of 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole?
1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole has a molecular weight of 276.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-3,4,5-trimethylpyrazole is sourced from PubChem (CID 15189211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).