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

C17H10Cl2F2N4O3 — CID 71526420

IUPAC4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H10Cl2F2N4O3/c1-25-15(11(19)7-23-25)16(26)24-14-3-2-8(6-22-14)9-4-12-13(5-10(9)18)28-17(20,21)27-12/h2-7H,1H3,(H,22,24,26)
InChIKeyYWLHCXVMOKHURA-UHFFFAOYSA-N
MW427.19 g/mol
LogP4.36
Rot. Bonds3

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

4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71526420) has the molecular formula C17H10Cl2F2N4O3 and a molecular weight of 427.19 g/mol. Its IUPAC name is 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide
PubChem CID71526420
Molecular FormulaC17H10Cl2F2N4O3
Molecular Weight427.19 g/mol
Exact Mass426.01
IUPAC Name4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H10Cl2F2N4O3/c1-25-15(11(19)7-23-25)16(26)24-14-3-2-8(6-22-14)9-4-12-13(5-10(9)18)28-17(20,21)27-12/h2-7H,1H3,(H,22,24,26)
InChIKeyYWLHCXVMOKHURA-UHFFFAOYSA-N
XLogP4.36
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.19
LogP ≤ 54.36
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-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide (CID 71526420) is 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-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-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)Nc1ccc(-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)-2-pyridinyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is YWLHCXVMOKHURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N4O3/c1-25-15(11(19)7-23-25)16(26)24-14-3-2-8(6-22-14)9-4-12-13(5-10(9)18)28-17(20,21)27-12/h2-7H,1H3,(H,22,24,26).
What are the key properties of 4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 427.19 g/mol, XLogP of 4.36, 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-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71526420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).