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

C17H8Cl2F5N5O3 — CID 71526505

IUPAC4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H8Cl2F5N5O3/c1-29-13(12(19)14(28-29)16(20,21)22)15(30)27-11-5-25-8(4-26-11)6-2-9-10(3-7(6)18)32-17(23,24)31-9/h2-5H,1H3,(H,26,27,30)
InChIKeyRKJOFBYWEGWFCG-UHFFFAOYSA-N
MW496.18 g/mol
LogP4.78
Rot. Bonds3

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

4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 71526505) has the molecular formula C17H8Cl2F5N5O3 and a molecular weight of 496.18 g/mol. Its IUPAC name is 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID71526505
Molecular FormulaC17H8Cl2F5N5O3
Molecular Weight496.18 g/mol
Exact Mass494.99
IUPAC Name4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H8Cl2F5N5O3/c1-29-13(12(19)14(28-29)16(20,21)22)15(30)27-11-5-25-8(4-26-11)6-2-9-10(3-7(6)18)32-17(23,24)31-9/h2-5H,1H3,(H,26,27,30)
InChIKeyRKJOFBYWEGWFCG-UHFFFAOYSA-N
XLogP4.78
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.18
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 71526505) is 4-chloro-N-[5-(6-chloro-2,2-difluoro-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-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RKJOFBYWEGWFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F5N5O3/c1-29-13(12(19)14(28-29)16(20,21)22)15(30)27-11-5-25-8(4-26-11)6-2-9-10(3-7(6)18)32-17(23,24)31-9/h2-5H,1H3,(H,26,27,30).
What are the key properties of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 496.18 g/mol, XLogP of 4.78, 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-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71526505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).