1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole

C9H11F2N3O4 — CID 175819575

IUPAC1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole
SMILESC[C@H](C(F)F)n1cc([N+](=O)[O-])c(OC2COC2)n1
InChIInChI=1S/C9H11F2N3O4/c1-5(8(10)11)13-2-7(14(15)16)9(12-13)18-6-3-17-4-6/h2,5-6,8H,3-4H2,1H3/t5-/m1/s1
InChIKeyYNRPHBSEUOSYIS-RXMQYKEDSA-N
MW263.20 g/mol
LogP1.39
Rot. Bonds5

About 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole

1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole (PubChem CID 175819575) has the molecular formula C9H11F2N3O4 and a molecular weight of 263.20 g/mol. Its IUPAC name is 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole.

Molecular Properties

Compound Name1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole
PubChem CID175819575
Molecular FormulaC9H11F2N3O4
Molecular Weight263.20 g/mol
Exact Mass263.07
IUPAC Name1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole
SMILESC[C@H](C(F)F)n1cc([N+](=O)[O-])c(OC2COC2)n1
InChIInChI=1S/C9H11F2N3O4/c1-5(8(10)11)13-2-7(14(15)16)9(12-13)18-6-3-17-4-6/h2,5-6,8H,3-4H2,1H3/t5-/m1/s1
InChIKeyYNRPHBSEUOSYIS-RXMQYKEDSA-N
XLogP1.39
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopropyloxy-4-nitro-1-(oxetan-3-yl)pyrazole
CID 166528210
4-(1-methyl-4-nitropyrazol-3-yl)oxycyclohexan-1-amine
CID 103080533
3-nitro-4-(oxetan-3-yloxy)pyridine
CID 90409320
1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone
CID 166513154
3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole
CID 166513174
1-(1-methoxypropan-2-yl)-3-(oxetan-3-yloxy)pyrazol-4-amine
CID 166528100
2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid
CID 102605814
3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
CID 102606558
3-bromo-5-nitro-2-(oxetan-3-yloxy)pyridine
CID 155387445
5-nitro-2-(oxetan-3-yloxy)benzonitrile
CID 86704472
1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole
CID 135374492

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole?
The IUPAC name of 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole (CID 175819575) is 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole.
What is the SMILES notation for 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole?
The canonical SMILES for 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole is C[C@H](C(F)F)n1cc([N+](=O)[O-])c(OC2COC2)n1.
What is the InChIKey of 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole?
The InChIKey is YNRPHBSEUOSYIS-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11F2N3O4/c1-5(8(10)11)13-2-7(14(15)16)9(12-13)18-6-3-17-4-6/h2,5-6,8H,3-4H2,1H3/t5-/m1/s1.
What are the key properties of 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole?
1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole has a molecular weight of 263.20 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole is sourced from PubChem (CID 175819575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).