1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole

C12H11F2N3O2 — CID 63810216

IUPAC1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(F)F)n1
InChIInChI=1S/C12H11F2N3O2/c1-7-5-8(2)16(15-7)11-4-3-9(17(18)19)6-10(11)12(13)14/h3-6,12H,1-2H3
InChIKeyTWFNMJXJHYBDPL-UHFFFAOYSA-N
MW267.24 g/mol
LogP3.33
Rot. Bonds3

About 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole

1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole (PubChem CID 63810216) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole
PubChem CID63810216
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(F)F)n1
InChIInChI=1S/C12H11F2N3O2/c1-7-5-8(2)16(15-7)11-4-3-9(17(18)19)6-10(11)12(13)14/h3-6,12H,1-2H3
InChIKeyTWFNMJXJHYBDPL-UHFFFAOYSA-N
XLogP3.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 53.33
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 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole (CID 63810216) is 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole is Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(F)F)n1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole?
The InChIKey is TWFNMJXJHYBDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-7-5-8(2)16(15-7)11-4-3-9(17(18)19)6-10(11)12(13)14/h3-6,12H,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole?
1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole has a molecular weight of 267.24 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-nitrophenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 63810216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).