3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole

C12H13N3O2 — CID 50887934

IUPAC3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
SMILESCc1ccccc1-n1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H13N3O2/c1-8-6-4-5-7-11(8)14-10(3)12(15(16)17)9(2)13-14/h4-7H,1-3H3
InChIKeyFEWUWGGZSOEFBE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.71
Rot. Bonds2

About 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole

3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole (PubChem CID 50887934) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
PubChem CID50887934
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
SMILESCc1ccccc1-n1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H13N3O2/c1-8-6-4-5-7-11(8)14-10(3)12(15(16)17)9(2)13-14/h4-7H,1-3H3
InChIKeyFEWUWGGZSOEFBE-UHFFFAOYSA-N
XLogP2.71
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.71
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 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole?
The IUPAC name of 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole (CID 50887934) is 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole?
The canonical SMILES for 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole is Cc1ccccc1-n1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole?
The InChIKey is FEWUWGGZSOEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-6-4-5-7-11(8)14-10(3)12(15(16)17)9(2)13-14/h4-7H,1-3H3.
What are the key properties of 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole?
3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole has a molecular weight of 231.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole is sourced from PubChem (CID 50887934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).