[5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate

C16H15F2N3O6 — CID 146599178

IUPAC[5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate
SMILESO=C(OCC1OCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CO1)c1ccccc1
InChIInChI=1S/C16H15F2N3O6/c17-15(18)14-12(21(23)24)6-20(19-14)11-7-25-13(26-8-11)9-27-16(22)10-4-2-1-3-5-10/h1-6,11,13,15H,7-9H2
InChIKeyNFWUPXPTZDFCFO-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.50
Rot. Bonds6

About [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate

[5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate (PubChem CID 146599178) has the molecular formula C16H15F2N3O6 and a molecular weight of 383.31 g/mol. Its IUPAC name is [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate
PubChem CID146599178
Molecular FormulaC16H15F2N3O6
Molecular Weight383.31 g/mol
Exact Mass383.09
IUPAC Name[5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate
SMILESO=C(OCC1OCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CO1)c1ccccc1
InChIInChI=1S/C16H15F2N3O6/c17-15(18)14-12(21(23)24)6-20(19-14)11-7-25-13(26-8-11)9-27-16(22)10-4-2-1-3-5-10/h1-6,11,13,15H,7-9H2
InChIKeyNFWUPXPTZDFCFO-UHFFFAOYSA-N
XLogP2.50
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 146598731
CID 22960900
CID 22960900
[5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate
CID 10833819
methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate
CID 146599271
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
CID 91069954
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate
CID 174990293
bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
CID 87281888
[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
CID 10834008
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924

Frequently Asked Questions

What is the IUPAC name of [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate?
The IUPAC name of [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate (CID 146599178) is [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate.
What is the SMILES notation for [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate?
The canonical SMILES for [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate is O=C(OCC1OCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CO1)c1ccccc1.
What is the InChIKey of [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate?
The InChIKey is NFWUPXPTZDFCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O6/c17-15(18)14-12(21(23)24)6-20(19-14)11-7-25-13(26-8-11)9-27-16(22)10-4-2-1-3-5-10/h1-6,11,13,15H,7-9H2.
What are the key properties of [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate?
[5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate has a molecular weight of 383.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate is sourced from PubChem (CID 146599178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).