propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate

C25H20F4N4O4S — CID 53341307

IUPACpropyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
SMILESCCCOC(=O)N(c1ccc(F)c(-c2nn(C)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H20F4N4O4S/c1-3-12-37-25(34)33(38(35,36)21-13-16(26)4-5-18(21)27)20-7-6-19(28)22(23(20)29)24-17(14-32(2)31-24)15-8-10-30-11-9-15/h4-11,13-14H,3,12H2,1-2H3
InChIKeyBWILMPCVMBXCTN-UHFFFAOYSA-N
MW548.52 g/mol
LogP5.45
Rot. Bonds7

About propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate

propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate (PubChem CID 53341307) has the molecular formula C25H20F4N4O4S and a molecular weight of 548.52 g/mol. Its IUPAC name is propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate.

Molecular Properties

Compound Namepropyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
PubChem CID53341307
Molecular FormulaC25H20F4N4O4S
Molecular Weight548.52 g/mol
Exact Mass548.11
IUPAC Namepropyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
SMILESCCCOC(=O)N(c1ccc(F)c(-c2nn(C)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H20F4N4O4S/c1-3-12-37-25(34)33(38(35,36)21-13-16(26)4-5-18(21)27)20-7-6-19(28)22(23(20)29)24-17(14-32(2)31-24)15-8-10-30-11-9-15/h4-11,13-14H,3,12H2,1-2H3
InChIKeyBWILMPCVMBXCTN-UHFFFAOYSA-N
XLogP5.45
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The IUPAC name of propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate (CID 53341307) is propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate.
What is the SMILES notation for propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The canonical SMILES for propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate is CCCOC(=O)N(c1ccc(F)c(-c2nn(C)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The InChIKey is BWILMPCVMBXCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O4S/c1-3-12-37-25(34)33(38(35,36)21-13-16(26)4-5-18(21)27)20-7-6-19(28)22(23(20)29)24-17(14-32(2)31-24)15-8-10-30-11-9-15/h4-11,13-14H,3,12H2,1-2H3.
What are the key properties of propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate has a molecular weight of 548.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 53341307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).