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

C17H11Cl2F2N5O3 — CID 90388103

IUPAC4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIInChI=1S/C17H11Cl2F2N5O3/c1-7-14(19)15(26(2)25-7)16(27)24-13-6-22-10(5-23-13)8-3-11-12(4-9(8)18)29-17(20,21)28-11/h3-6H,1-2H3,(H,23,24,27)
InChIKeyIGSLVVPSGNYHID-UHFFFAOYSA-N
MW442.21 g/mol
LogP4.07
Rot. Bonds3

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

4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 90388103) has the molecular formula C17H11Cl2F2N5O3 and a molecular weight of 442.21 g/mol. Its IUPAC name is 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID90388103
Molecular FormulaC17H11Cl2F2N5O3
Molecular Weight442.21 g/mol
Exact Mass441.02
IUPAC Name4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIInChI=1S/C17H11Cl2F2N5O3/c1-7-14(19)15(26(2)25-7)16(27)24-13-6-22-10(5-23-13)8-3-11-12(4-9(8)18)29-17(20,21)28-11/h3-6H,1-2H3,(H,23,24,27)
InChIKeyIGSLVVPSGNYHID-UHFFFAOYSA-N
XLogP4.07
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 54.07
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-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide (CID 90388103) is 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-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]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl.
What is the InChIKey of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is IGSLVVPSGNYHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F2N5O3/c1-7-14(19)15(26(2)25-7)16(27)24-13-6-22-10(5-23-13)8-3-11-12(4-9(8)18)29-17(20,21)28-11/h3-6H,1-2H3,(H,23,24,27).
What are the key properties of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 442.21 g/mol, XLogP of 4.07, 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]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 90388103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).