1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole

C8H9F2N3O2 — CID 126790708

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CC2CC(F)(F)C2)c1
InChIInChI=1S/C8H9F2N3O2/c9-8(10)1-6(2-8)4-12-5-7(3-11-12)13(14)15/h3,5-6H,1-2,4H2
InChIKeyCTOUOSLKYFINEQ-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole

1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole (PubChem CID 126790708) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.17 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole
PubChem CID126790708
Molecular FormulaC8H9F2N3O2
Molecular Weight217.17 g/mol
Exact Mass217.07
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CC2CC(F)(F)C2)c1
InChIInChI=1S/C8H9F2N3O2/c9-8(10)1-6(2-8)4-12-5-7(3-11-12)13(14)15/h3,5-6H,1-2,4H2
InChIKeyCTOUOSLKYFINEQ-UHFFFAOYSA-N
XLogP1.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.84
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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Related Compounds

1-(difluoromethyl)-4-nitro-1H-pyrazole
CID 7017245
1-(2-fluoroethyl)-4-nitro-1H-pyrazole
CID 58464989
1-(2-Fluoro-2,2-dinitroethyl)-4-nitropyrazole
CID 168304520
1-(Tert-butyl)-4-nitro-1H-pyrazole
CID 11355708
1-Ethyl-4-nitro-1H-pyrazole
CID 12565213
1-Butyl-4-nitropyrazole
CID 50999673
1-(2,2-difluoroethyl)-4-nitro-1H-pyrazole
CID 19614647
4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 19618250
1-(4-Fluorobutyl)-4-nitro-1H-pyrazole
CID 56604404
1-(5-Fluoro-hexyl)-4-nitro-1H-pyrazole
CID 66928493
1-(5,5-difluoro-hexyl)-4-nitro-1H-pyrazole
CID 66928574
1-(1,1,2,3,3,3-Hexafluoropropyl)-4-nitropyrazole
CID 85542197

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole (CID 126790708) is 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole is O=[N+]([O-])c1cnn(CC2CC(F)(F)C2)c1.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole?
The InChIKey is CTOUOSLKYFINEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c9-8(10)1-6(2-8)4-12-5-7(3-11-12)13(14)15/h3,5-6H,1-2,4H2.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole?
1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole has a molecular weight of 217.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 126790708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).