1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole

C9H11F2N3O3 — CID 135374492

IUPAC1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole
SMILESCc1nn(C2CC(OC(F)F)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O3/c1-5-8(14(15)16)4-13(12-5)6-2-7(3-6)17-9(10)11/h4,6-7,9H,2-3H2,1H3
InChIKeyKENIKMWLZLAKLN-UHFFFAOYSA-N
MW247.20 g/mol
LogP2.04
Rot. Bonds4

About 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole

1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole (PubChem CID 135374492) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole
PubChem CID135374492
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole
SMILESCc1nn(C2CC(OC(F)F)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O3/c1-5-8(14(15)16)4-13(12-5)6-2-7(3-6)17-9(10)11/h4,6-7,9H,2-3H2,1H3
InChIKeyKENIKMWLZLAKLN-UHFFFAOYSA-N
XLogP2.04
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 52.04
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

3-(3-methyl-4-nitropyrazol-1-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 135374315
4-(3-methyl-4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 172561235
3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole
CID 155280262
1-(2-fluoroethyl)-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
CID 155280199
1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole
CID 172586980
3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutan-1-ol
CID 122638755
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 175175462
3-cyclopropyloxy-4-nitro-1-(oxetan-3-yl)pyrazole
CID 166528210
tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
CID 174703215
1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine
CID 161046981
1-cyclohexyl-4-nitro-3-(trifluoromethyl)pyrazole;methanol
CID 156823470
(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68939464

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole?
The IUPAC name of 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole (CID 135374492) is 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole.
What is the SMILES notation for 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole?
The canonical SMILES for 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole is Cc1nn(C2CC(OC(F)F)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole?
The InChIKey is KENIKMWLZLAKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c1-5-8(14(15)16)4-13(12-5)6-2-7(3-6)17-9(10)11/h4,6-7,9H,2-3H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole?
1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole has a molecular weight of 247.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole is sourced from PubChem (CID 135374492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).