4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H11ClF5N5O3 — CID 71526594

IUPAC4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)cn1)OC(F)(F)O2
InChIInChI=1S/C18H11ClF5N5O3/c1-7-3-10-11(32-18(23,24)31-10)4-8(7)9-5-26-12(6-25-9)27-16(30)14-13(19)15(17(20,21)22)28-29(14)2/h3-6H,1-2H3,(H,26,27,30)
InChIKeyNGGVQYSQZAWTOB-UHFFFAOYSA-N
MW475.76 g/mol
LogP4.43
Rot. Bonds3

About 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 71526594) has the molecular formula C18H11ClF5N5O3 and a molecular weight of 475.76 g/mol. Its IUPAC name is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID71526594
Molecular FormulaC18H11ClF5N5O3
Molecular Weight475.76 g/mol
Exact Mass475.05
IUPAC Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)cn1)OC(F)(F)O2
InChIInChI=1S/C18H11ClF5N5O3/c1-7-3-10-11(32-18(23,24)31-10)4-8(7)9-5-26-12(6-25-9)27-16(30)14-13(19)15(17(20,21)22)28-29(14)2/h3-6H,1-2H3,(H,26,27,30)
InChIKeyNGGVQYSQZAWTOB-UHFFFAOYSA-N
XLogP4.43
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 71526594) is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)cn1)OC(F)(F)O2.
What is the InChIKey of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NGGVQYSQZAWTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF5N5O3/c1-7-3-10-11(32-18(23,24)31-10)4-8(7)9-5-26-12(6-25-9)27-16(30)14-13(19)15(17(20,21)22)28-29(14)2/h3-6H,1-2H3,(H,26,27,30).
What are the key properties of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 475.76 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71526594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).