1-(2,4-dinitrophenyl)-3-methylpyrazole

C10H8N4O4 — CID 13173025

IUPAC1-(2,4-dinitrophenyl)-3-methylpyrazole
SMILESCc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H8N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3
InChIKeyJVOJBDIRLMEFBZ-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.00
Rot. Bonds3

About 1-(2,4-dinitrophenyl)-3-methylpyrazole

1-(2,4-dinitrophenyl)-3-methylpyrazole (PubChem CID 13173025) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3-methylpyrazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3-methylpyrazole
PubChem CID13173025
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name1-(2,4-dinitrophenyl)-3-methylpyrazole
SMILESCc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H8N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3
InChIKeyJVOJBDIRLMEFBZ-UHFFFAOYSA-N
XLogP2.00
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3-methylpyrazole?
The IUPAC name of 1-(2,4-dinitrophenyl)-3-methylpyrazole (CID 13173025) is 1-(2,4-dinitrophenyl)-3-methylpyrazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3-methylpyrazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3-methylpyrazole is Cc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3-methylpyrazole?
The InChIKey is JVOJBDIRLMEFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)-3-methylpyrazole?
1-(2,4-dinitrophenyl)-3-methylpyrazole has a molecular weight of 248.20 g/mol, XLogP of 2.00, 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-methylpyrazole is sourced from PubChem (CID 13173025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).