3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole

C8H9F2N3O3 — CID 166513223

IUPAC3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(OC2CC(F)(F)C2)n1
InChIInChI=1S/C8H9F2N3O3/c1-12-4-6(13(14)15)7(11-12)16-5-2-8(9,10)3-5/h4-5H,2-3H2,1H3
InChIKeyQHEJFROSXHPNPZ-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.50
Rot. Bonds3

About 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole

3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole (PubChem CID 166513223) has the molecular formula C8H9F2N3O3 and a molecular weight of 233.17 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole
PubChem CID166513223
Molecular FormulaC8H9F2N3O3
Molecular Weight233.17 g/mol
Exact Mass233.06
IUPAC Name3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(OC2CC(F)(F)C2)n1
InChIInChI=1S/C8H9F2N3O3/c1-12-4-6(13(14)15)7(11-12)16-5-2-8(9,10)3-5/h4-5H,2-3H2,1H3
InChIKeyQHEJFROSXHPNPZ-UHFFFAOYSA-N
XLogP1.50
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.50
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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Related Compounds

1-methyl-4-nitro-3-(propan-2-yloxy)-1H-pyrazole
CID 137698773
1-Methyl-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-amine
CID 103079190
4-[4-Nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine
CID 135342083
4-[4-Nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine
CID 135342090
[3-Cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium
CID 145427880
1-(2,2-Difluoroethyl)-3-isopropoxy-pyrazol-4-amine
CID 145427926
1-(2,2-Difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole
CID 145428070
[1-(2,2-Difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium
CID 145428076
2-Methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol
CID 146470194
1-(2,2-Difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole
CID 146569391
3-Cyclopropyloxy-1-(2,2-difluoroethyl)-4-nitropyrazole
CID 146569720
N-[1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)pyrazol-4-yl]hydroxylamine
CID 146569724

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole?
The IUPAC name of 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole (CID 166513223) is 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole is Cn1cc([N+](=O)[O-])c(OC2CC(F)(F)C2)n1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole?
The InChIKey is QHEJFROSXHPNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O3/c1-12-4-6(13(14)15)7(11-12)16-5-2-8(9,10)3-5/h4-5H,2-3H2,1H3.
What are the key properties of 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole?
3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole has a molecular weight of 233.17 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)oxy-1-methyl-4-nitropyrazole is sourced from PubChem (CID 166513223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).