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

C18H14ClF2N5O3 — CID 71526672

IUPAC4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C)nn3C)cn1)OC(F)(F)O2
InChIInChI=1S/C18H14ClF2N5O3/c1-8-4-12-13(29-18(20,21)28-12)5-10(8)11-6-23-14(7-22-11)24-17(27)16-15(19)9(2)25-26(16)3/h4-7H,1-3H3,(H,23,24,27)
InChIKeyDCIDJASXYSHDHE-UHFFFAOYSA-N
MW421.79 g/mol
LogP3.72
Rot. Bonds3

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

4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 71526672) has the molecular formula C18H14ClF2N5O3 and a molecular weight of 421.79 g/mol. Its IUPAC name is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID71526672
Molecular FormulaC18H14ClF2N5O3
Molecular Weight421.79 g/mol
Exact Mass421.08
IUPAC Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C)nn3C)cn1)OC(F)(F)O2
InChIInChI=1S/C18H14ClF2N5O3/c1-8-4-12-13(29-18(20,21)28-12)5-10(8)11-6-23-14(7-22-11)24-17(27)16-15(19)9(2)25-26(16)3/h4-7H,1-3H3,(H,23,24,27)
InChIKeyDCIDJASXYSHDHE-UHFFFAOYSA-N
XLogP3.72
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.72
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]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide (CID 71526672) is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-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]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C)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]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is DCIDJASXYSHDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N5O3/c1-8-4-12-13(29-18(20,21)28-12)5-10(8)11-6-23-14(7-22-11)24-17(27)16-15(19)9(2)25-26(16)3/h4-7H,1-3H3,(H,23,24,27).
What are the key properties of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 421.79 g/mol, XLogP of 3.72, 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]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 71526672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).