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

C18H12Cl2F2N4O3 — CID 71526417

IUPAC4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIInChI=1S/C18H12Cl2F2N4O3/c1-8-15(20)16(26(2)25-8)17(27)24-14-4-3-9(7-23-14)10-5-12-13(6-11(10)19)29-18(21,22)28-12/h3-7H,1-2H3,(H,23,24,27)
InChIKeyCTGWPJQGSWODSA-UHFFFAOYSA-N
MW441.22 g/mol
LogP4.67
Rot. Bonds3

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

4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 71526417) has the molecular formula C18H12Cl2F2N4O3 and a molecular weight of 441.22 g/mol. Its IUPAC name is 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID71526417
Molecular FormulaC18H12Cl2F2N4O3
Molecular Weight441.22 g/mol
Exact Mass440.03
IUPAC Name4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIInChI=1S/C18H12Cl2F2N4O3/c1-8-15(20)16(26(2)25-8)17(27)24-14-4-3-9(7-23-14)10-5-12-13(6-11(10)19)29-18(21,22)28-12/h3-7H,1-2H3,(H,23,24,27)
InChIKeyCTGWPJQGSWODSA-UHFFFAOYSA-N
XLogP4.67
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.22
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide (CID 71526417) is 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-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)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(-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)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is CTGWPJQGSWODSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F2N4O3/c1-8-15(20)16(26(2)25-8)17(27)24-14-4-3-9(7-23-14)10-5-12-13(6-11(10)19)29-18(21,22)28-12/h3-7H,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)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 441.22 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 71526417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).