methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate

C14H16F2N2O6 — CID 146597182

IUPACmethyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate
SMILESCOC(=O)CC1(Cc2ccn(C(F)F)n2)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H16F2N2O6/c1-13(2)23-10(20)14(11(21)24-13,7-9(19)22-3)6-8-4-5-18(17-8)12(15)16/h4-5,12H,6-7H2,1-3H3
InChIKeyQPPPNVANBYMETB-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate

methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate (PubChem CID 146597182) has the molecular formula C14H16F2N2O6 and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate
PubChem CID146597182
Molecular FormulaC14H16F2N2O6
Molecular Weight346.29 g/mol
Exact Mass346.10
IUPAC Namemethyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate
SMILESCOC(=O)CC1(Cc2ccn(C(F)F)n2)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H16F2N2O6/c1-13(2)23-10(20)14(11(21)24-13,7-9(19)22-3)6-8-4-5-18(17-8)12(15)16/h4-5,12H,6-7H2,1-3H3
InChIKeyQPPPNVANBYMETB-UHFFFAOYSA-N
XLogP1.21
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate?
The IUPAC name of methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate (CID 146597182) is methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate?
The canonical SMILES for methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate is COC(=O)CC1(Cc2ccn(C(F)F)n2)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate?
The InChIKey is QPPPNVANBYMETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O6/c1-13(2)23-10(20)14(11(21)24-13,7-9(19)22-3)6-8-4-5-18(17-8)12(15)16/h4-5,12H,6-7H2,1-3H3.
What are the key properties of methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate?
methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate has a molecular weight of 346.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate is sourced from PubChem (CID 146597182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).