3,5-dimethyl-1-(2-nitrophenyl)pyrazole

C11H11N3O2 — CID 676927

IUPAC3,5-dimethyl-1-(2-nitrophenyl)pyrazole
SMILESCc1cc(C)n(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-5-3-4-6-11(10)14(15)16/h3-7H,1-2H3
InChIKeyQMZNMSDEDVOGRJ-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.40
Rot. Bonds2

About 3,5-dimethyl-1-(2-nitrophenyl)pyrazole

3,5-dimethyl-1-(2-nitrophenyl)pyrazole (PubChem CID 676927) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-nitrophenyl)pyrazole
PubChem CID676927
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3,5-dimethyl-1-(2-nitrophenyl)pyrazole
SMILESCc1cc(C)n(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-5-3-4-6-11(10)14(15)16/h3-7H,1-2H3
InChIKeyQMZNMSDEDVOGRJ-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 3,5-dimethyl-1-(2-nitrophenyl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(2-nitrophenyl)pyrazole (CID 676927) is 3,5-dimethyl-1-(2-nitrophenyl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(2-nitrophenyl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(2-nitrophenyl)pyrazole is Cc1cc(C)n(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 3,5-dimethyl-1-(2-nitrophenyl)pyrazole?
The InChIKey is QMZNMSDEDVOGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-5-3-4-6-11(10)14(15)16/h3-7H,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2-nitrophenyl)pyrazole?
3,5-dimethyl-1-(2-nitrophenyl)pyrazole 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 3,5-dimethyl-1-(2-nitrophenyl)pyrazole is sourced from PubChem (CID 676927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).