dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate

C27H24ClF6K2N4NaO9 — CID 158933394

IUPACdipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate
SMILESC.COC(=O)c1ccc(-c2cn[nH]c2)c(F)c1.COC(=O)c1ccc(-c2cnn(C(F)F)c2)c(F)c1.O=C([O-])C(F)(F)Cl.O=CO[O-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/C12H9F3N2O2.C11H9FN2O2.C2HClF2O2.CH2O3.CH4.2K.Na.H/c1-19-11(18)7-2-3-9(10(13)4-7)8-5-16-17(6-8)12(14)15;1-16-11(15)7-2-3-9(10(12)4-7)8-5-13-14-6-8;3-2(4,5)1(6)7;2-1-4-3;;;;;/h2-6,12H,1H3;2-6H,1H3,(H,13,14);(H,6,7);1,3H;1H4;;;;/q;;;;;3*+1;-1/p-2
InChIKeyYYSPNIICIWVRAD-UHFFFAOYSA-L
MW799.13 g/mol
LogP-5.36
Rot. Bonds7

About dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate

dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate (PubChem CID 158933394) has the molecular formula C27H24ClF6K2N4NaO9 and a molecular weight of 799.13 g/mol. Its IUPAC name is dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate.

Molecular Properties

Compound Namedipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate
PubChem CID158933394
Molecular FormulaC27H24ClF6K2N4NaO9
Molecular Weight799.13 g/mol
Exact Mass798.03
IUPAC Namedipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate
SMILESC.COC(=O)c1ccc(-c2cn[nH]c2)c(F)c1.COC(=O)c1ccc(-c2cnn(C(F)F)c2)c(F)c1.O=C([O-])C(F)(F)Cl.O=CO[O-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/C12H9F3N2O2.C11H9FN2O2.C2HClF2O2.CH2O3.CH4.2K.Na.H/c1-19-11(18)7-2-3-9(10(13)4-7)8-5-16-17(6-8)12(14)15;1-16-11(15)7-2-3-9(10(12)4-7)8-5-13-14-6-8;3-2(4,5)1(6)7;2-1-4-3;;;;;/h2-6,12H,1H3;2-6H,1H3,(H,13,14);(H,6,7);1,3H;1H4;;;;/q;;;;;3*+1;-1/p-2
InChIKeyYYSPNIICIWVRAD-UHFFFAOYSA-L
XLogP-5.36
TPSA188.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.13
LogP ≤ 5-5.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
CID 167421559
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate
CID 90376432
methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
CID 115512427
methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
CID 159332572
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 6-(1H-pyrazol-4-yl)pyridine-3-carboxylate
CID 126673838
methyl 2-(1H-pyrazol-4-yl)pyridine-4-carboxylate
CID 170171280
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
methyl 8-chloro-3-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 136702693

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate?
The IUPAC name of dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate (CID 158933394) is dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate.
What is the SMILES notation for dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate?
The canonical SMILES for dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate is C.COC(=O)c1ccc(-c2cn[nH]c2)c(F)c1.COC(=O)c1ccc(-c2cnn(C(F)F)c2)c(F)c1.O=C([O-])C(F)(F)Cl.O=CO[O-].[H-].[K+].[K+].[Na+].
What is the InChIKey of dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate?
The InChIKey is YYSPNIICIWVRAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9F3N2O2.C11H9FN2O2.C2HClF2O2.CH2O3.CH4.2K.Na.H/c1-19-11(18)7-2-3-9(10(13)4-7)8-5-16-17(6-8)12(14)15;1-16-11(15)7-2-3-9(10(12)4-7)8-5-13-14-6-8;3-2(4,5)1(6)7;2-1-4-3;;;;;/h2-6,12H,1H3;2-6H,1H3,(H,13,14);(H,6,7);1,3H;1H4;;;;/q;;;;;3*+1;-1/p-2.
What are the key properties of dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate?
dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate has a molecular weight of 799.13 g/mol, XLogP of -5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;2-chloro-2,2-difluoroacetate;hydride;methane;methyl 4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorobenzoate;methyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate;oxido formate is sourced from PubChem (CID 158933394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).