3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole

C8H9F2N3O3 — CID 146569720

IUPAC3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cn(CC(F)F)nc1OC1CC1
InChIInChI=1S/C8H9F2N3O3/c9-7(10)4-12-3-6(13(14)15)8(11-12)16-5-1-2-5/h3,5,7H,1-2,4H2
InChIKeyDYDFOOZFQLGZCD-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.60
Rot. Bonds5

About 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole

3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole (PubChem CID 146569720) has the molecular formula C8H9F2N3O3 and a molecular weight of 233.17 g/mol. Its IUPAC name is 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole.

Molecular Properties

Compound Name3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole
PubChem CID146569720
Molecular FormulaC8H9F2N3O3
Molecular Weight233.17 g/mol
Exact Mass233.06
IUPAC Name3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cn(CC(F)F)nc1OC1CC1
InChIInChI=1S/C8H9F2N3O3/c9-7(10)4-12-3-6(13(14)15)8(11-12)16-5-1-2-5/h3,5,7H,1-2,4H2
InChIKeyDYDFOOZFQLGZCD-UHFFFAOYSA-N
XLogP1.60
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole?
The IUPAC name of 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole (CID 146569720) is 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole.
What is the SMILES notation for 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole?
The canonical SMILES for 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole is O=[N+]([O-])c1cn(CC(F)F)nc1OC1CC1.
What is the InChIKey of 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole?
The InChIKey is DYDFOOZFQLGZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O3/c9-7(10)4-12-3-6(13(14)15)8(11-12)16-5-1-2-5/h3,5,7H,1-2,4H2.
What are the key properties of 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole?
3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole has a molecular weight of 233.17 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole is sourced from PubChem (CID 146569720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).