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

C19H12ClF5N4O3 — CID 123916978

IUPAC4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)nc1)OC(F)(F)O2
InChIInChI=1S/C19H12ClF5N4O3/c1-8-5-11-12(32-19(24,25)31-11)6-10(8)9-3-4-13(26-7-9)27-17(30)15-14(20)16(18(21,22)23)28-29(15)2/h3-7H,1-2H3,(H,26,27,30)
InChIKeyOGGYMAHRCLFWNU-UHFFFAOYSA-N
MW474.77 g/mol
LogP5.04
Rot. Bonds3

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

4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 123916978) has the molecular formula C19H12ClF5N4O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID123916978
Molecular FormulaC19H12ClF5N4O3
Molecular Weight474.77 g/mol
Exact Mass474.05
IUPAC Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)nc1)OC(F)(F)O2
InChIInChI=1S/C19H12ClF5N4O3/c1-8-5-11-12(32-19(24,25)31-11)6-10(8)9-3-4-13(26-7-9)27-17(30)15-14(20)16(18(21,22)23)28-29(15)2/h3-7H,1-2H3,(H,26,27,30)
InChIKeyOGGYMAHRCLFWNU-UHFFFAOYSA-N
XLogP5.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 55.04
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-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 123916978) is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)nc1)OC(F)(F)O2.
What is the InChIKey of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OGGYMAHRCLFWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N4O3/c1-8-5-11-12(32-19(24,25)31-11)6-10(8)9-3-4-13(26-7-9)27-17(30)15-14(20)16(18(21,22)23)28-29(15)2/h3-7H,1-2H3,(H,26,27,30).
What are the key properties of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 474.77 g/mol, XLogP of 5.04, 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-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 123916978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).