2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride

C40H25Cl5F14N6O4S — CID 160534370

IUPAC2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)Cl)c2)c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1.O=S(Cl)Cl
InChIInChI=1S/C20H12Cl2F7N3O.C20H13ClF7N3O2.Cl2OS/c1-9-3-12(18(23,19(24,25)26)20(27,28)29)4-10(2)15(9)11-6-31-32(8-11)13-5-14(17(22)33)16(21)30-7-13;1-9-3-12(18(22,19(23,24)25)20(26,27)28)4-10(2)15(9)11-6-30-31(8-11)13-5-14(17(32)33)16(21)29-7-13;1-4(2)3/h3-8H,1-2H3;3-8H,1-2H3,(H,32,33);
InChIKeyQVYOLYMXHGLIQD-UHFFFAOYSA-N
MW1128.98 g/mol
LogP14.11
Rot. Bonds8

About 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride

2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride (PubChem CID 160534370) has the molecular formula C40H25Cl5F14N6O4S and a molecular weight of 1128.98 g/mol. Its IUPAC name is 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride.

Molecular Properties

Compound Name2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride
PubChem CID160534370
Molecular FormulaC40H25Cl5F14N6O4S
Molecular Weight1128.98 g/mol
Exact Mass1125.99
IUPAC Name2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)Cl)c2)c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1.O=S(Cl)Cl
InChIInChI=1S/C20H12Cl2F7N3O.C20H13ClF7N3O2.Cl2OS/c1-9-3-12(18(23,19(24,25)26)20(27,28)29)4-10(2)15(9)11-6-31-32(8-11)13-5-14(17(22)33)16(21)30-7-13;1-9-3-12(18(22,19(23,24)25)20(26,27)28)4-10(2)15(9)11-6-30-31(8-11)13-5-14(17(32)33)16(21)29-7-13;1-4(2)3/h3-8H,1-2H3;3-8H,1-2H3,(H,32,33);
InChIKeyQVYOLYMXHGLIQD-UHFFFAOYSA-N
XLogP14.11
TPSA132.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.98
LogP ≤ 514.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride?
The IUPAC name of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride (CID 160534370) is 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride.
What is the SMILES notation for 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride?
The canonical SMILES for 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)Cl)c2)c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1.O=S(Cl)Cl.
What is the InChIKey of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride?
The InChIKey is QVYOLYMXHGLIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F7N3O.C20H13ClF7N3O2.Cl2OS/c1-9-3-12(18(23,19(24,25)26)20(27,28)29)4-10(2)15(9)11-6-31-32(8-11)13-5-14(17(22)33)16(21)30-7-13;1-9-3-12(18(22,19(23,24)25)20(26,27)28)4-10(2)15(9)11-6-30-31(8-11)13-5-14(17(32)33)16(21)29-7-13;1-4(2)3/h3-8H,1-2H3;3-8H,1-2H3,(H,32,33);.
What are the key properties of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride?
2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride has a molecular weight of 1128.98 g/mol, XLogP of 14.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carbonyl chloride;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 160534370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).