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

C20H16Cl2F2N4O3 — CID 123747600

IUPAC4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ncc1NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C20H16Cl2F2N4O3/c1-4-10-5-13(11-6-15-16(7-12(11)21)31-20(23,24)30-15)25-8-14(10)26-19(29)18-17(22)9(2)27-28(18)3/h5-8H,4H2,1-3H3,(H,26,29)
InChIKeyJZGGXDYAQJZODB-UHFFFAOYSA-N
MW469.28 g/mol
LogP5.23
Rot. Bonds4

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

4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 123747600) has the molecular formula C20H16Cl2F2N4O3 and a molecular weight of 469.28 g/mol. Its IUPAC name is 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID123747600
Molecular FormulaC20H16Cl2F2N4O3
Molecular Weight469.28 g/mol
Exact Mass468.06
IUPAC Name4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ncc1NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C20H16Cl2F2N4O3/c1-4-10-5-13(11-6-15-16(7-12(11)21)31-20(23,24)30-15)25-8-14(10)26-19(29)18-17(22)9(2)27-28(18)3/h5-8H,4H2,1-3H3,(H,26,29)
InChIKeyJZGGXDYAQJZODB-UHFFFAOYSA-N
XLogP5.23
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.28
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide (CID 123747600) is 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide is CCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ncc1NC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is JZGGXDYAQJZODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N4O3/c1-4-10-5-13(11-6-15-16(7-12(11)21)31-20(23,24)30-15)25-8-14(10)26-19(29)18-17(22)9(2)27-28(18)3/h5-8H,4H2,1-3H3,(H,26,29).
What are the key properties of 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 469.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 123747600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).