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

C18H10ClF5N4O3 — CID 71526418

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C(F)(F)F
InChIInChI=1S/C18H10ClF5N4O3/c1-28-15(17(20,21)22)10(7-26-28)16(29)27-14-3-2-8(6-25-14)9-4-12-13(5-11(9)19)31-18(23,24)30-12/h2-7H,1H3,(H,25,27,29)
InChIKeyNYDQVGCJUGACBB-UHFFFAOYSA-N
MW460.75 g/mol
LogP4.73
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 71526418) has the molecular formula C18H10ClF5N4O3 and a molecular weight of 460.75 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID71526418
Molecular FormulaC18H10ClF5N4O3
Molecular Weight460.75 g/mol
Exact Mass460.04
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C(F)(F)F
InChIInChI=1S/C18H10ClF5N4O3/c1-28-15(17(20,21)22)10(7-26-28)16(29)27-14-3-2-8(6-25-14)9-4-12-13(5-11(9)19)31-18(23,24)30-12/h2-7H,1H3,(H,25,27,29)
InChIKeyNYDQVGCJUGACBB-UHFFFAOYSA-N
XLogP4.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 71526418) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C(F)(F)F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NYDQVGCJUGACBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF5N4O3/c1-28-15(17(20,21)22)10(7-26-28)16(29)27-14-3-2-8(6-25-14)9-4-12-13(5-11(9)19)31-18(23,24)30-12/h2-7H,1H3,(H,25,27,29).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 460.75 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 71526418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).