5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide

C19H13F4N3O3 — CID 91810757

IUPAC5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1cc(C(=O)Nc3c(F)cccc3F)nn1C)OC(F)(F)O2
InChIInChI=1S/C19H13F4N3O3/c1-9-6-15-16(29-19(22,23)28-15)7-10(9)14-8-13(25-26(14)2)18(27)24-17-11(20)4-3-5-12(17)21/h3-8H,1-2H3,(H,24,27)
InChIKeyVIKHXMPOHLIHKH-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.25
Rot. Bonds3

About 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide

5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide (PubChem CID 91810757) has the molecular formula C19H13F4N3O3 and a molecular weight of 407.32 g/mol. Its IUPAC name is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide
PubChem CID91810757
Molecular FormulaC19H13F4N3O3
Molecular Weight407.32 g/mol
Exact Mass407.09
IUPAC Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1cc(C(=O)Nc3c(F)cccc3F)nn1C)OC(F)(F)O2
InChIInChI=1S/C19H13F4N3O3/c1-9-6-15-16(29-19(22,23)28-15)7-10(9)14-8-13(25-26(14)2)18(27)24-17-11(20)4-3-5-12(17)21/h3-8H,1-2H3,(H,24,27)
InChIKeyVIKHXMPOHLIHKH-UHFFFAOYSA-N
XLogP4.25
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide (CID 91810757) is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide is Cc1cc2c(cc1-c1cc(C(=O)Nc3c(F)cccc3F)nn1C)OC(F)(F)O2.
What is the InChIKey of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is VIKHXMPOHLIHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O3/c1-9-6-15-16(29-19(22,23)28-15)7-10(9)14-8-13(25-26(14)2)18(27)24-17-11(20)4-3-5-12(17)21/h3-8H,1-2H3,(H,24,27).
What are the key properties of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide?
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 407.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 91810757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).