5-methyl-1-(4-methylphenyl)-3-nitropyrazole

C11H11N3O2 — CID 46924229

IUPAC5-methyl-1-(4-methylphenyl)-3-nitropyrazole
SMILESCc1ccc(-n2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C11H11N3O2/c1-8-3-5-10(6-4-8)13-9(2)7-11(12-13)14(15)16/h3-7H,1-2H3
InChIKeyHETQCCXMSZZWIQ-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.40
Rot. Bonds2

About 5-methyl-1-(4-methylphenyl)-3-nitropyrazole

5-methyl-1-(4-methylphenyl)-3-nitropyrazole (PubChem CID 46924229) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)-3-nitropyrazole.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)-3-nitropyrazole
PubChem CID46924229
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name5-methyl-1-(4-methylphenyl)-3-nitropyrazole
SMILESCc1ccc(-n2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C11H11N3O2/c1-8-3-5-10(6-4-8)13-9(2)7-11(12-13)14(15)16/h3-7H,1-2H3
InChIKeyHETQCCXMSZZWIQ-UHFFFAOYSA-N
XLogP2.40
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)-3-nitropyrazole?
The IUPAC name of 5-methyl-1-(4-methylphenyl)-3-nitropyrazole (CID 46924229) is 5-methyl-1-(4-methylphenyl)-3-nitropyrazole.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)-3-nitropyrazole?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)-3-nitropyrazole is Cc1ccc(-n2nc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)-3-nitropyrazole?
The InChIKey is HETQCCXMSZZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-3-5-10(6-4-8)13-9(2)7-11(12-13)14(15)16/h3-7H,1-2H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)-3-nitropyrazole?
5-methyl-1-(4-methylphenyl)-3-nitropyrazole has a molecular weight of 217.23 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)-3-nitropyrazole is sourced from PubChem (CID 46924229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).