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

C7H9F2N3O2 — CID 19576685

IUPAC1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CC(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9F2N3O2/c1-4-7(12(13)14)5(2)11(10-4)3-6(8)9/h6H,3H2,1-2H3
InChIKeyCKZNARJMWZQIPS-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.67
Rot. Bonds3

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

1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole (PubChem CID 19576685) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole
PubChem CID19576685
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CC(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9F2N3O2/c1-4-7(12(13)14)5(2)11(10-4)3-6(8)9/h6H,3H2,1-2H3
InChIKeyCKZNARJMWZQIPS-UHFFFAOYSA-N
XLogP1.67
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.67
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-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole (CID 19576685) is 1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole is Cc1nn(CC(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole?
The InChIKey is CKZNARJMWZQIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-4-7(12(13)14)5(2)11(10-4)3-6(8)9/h6H,3H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole?
1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole has a molecular weight of 205.16 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 19576685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).