N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid

C22H21F3N3O4PS — CID 156637311

IUPACN-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid
SMILESCC(F)(P)C(=O)O.Cc1nn(C)cc1S(=O)(=O)Nc1c(F)cc(C#Cc2ccccc2)cc1F
InChIInChI=1S/C19H15F2N3O2S.C3H6FO2P/c1-13-18(12-24(2)22-13)27(25,26)23-19-16(20)10-15(11-17(19)21)9-8-14-6-4-3-5-7-14;1-3(4,7)2(5)6/h3-7,10-12,23H,1-2H3;7H2,1H3,(H,5,6)
InChIKeyZZBSIZJZPRILKS-UHFFFAOYSA-N
MW511.46 g/mol
LogP3.84
Rot. Bonds4

About N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid

N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid (PubChem CID 156637311) has the molecular formula C22H21F3N3O4PS and a molecular weight of 511.46 g/mol. Its IUPAC name is N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid.

Molecular Properties

Compound NameN-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid
PubChem CID156637311
Molecular FormulaC22H21F3N3O4PS
Molecular Weight511.46 g/mol
Exact Mass511.09
IUPAC NameN-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid
SMILESCC(F)(P)C(=O)O.Cc1nn(C)cc1S(=O)(=O)Nc1c(F)cc(C#Cc2ccccc2)cc1F
InChIInChI=1S/C19H15F2N3O2S.C3H6FO2P/c1-13-18(12-24(2)22-13)27(25,26)23-19-16(20)10-15(11-17(19)21)9-8-14-6-4-3-5-7-14;1-3(4,7)2(5)6/h3-7,10-12,23H,1-2H3;7H2,1H3,(H,5,6)
InChIKeyZZBSIZJZPRILKS-UHFFFAOYSA-N
XLogP3.84
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid?
The IUPAC name of N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid (CID 156637311) is N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid.
What is the SMILES notation for N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid?
The canonical SMILES for N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid is CC(F)(P)C(=O)O.Cc1nn(C)cc1S(=O)(=O)Nc1c(F)cc(C#Cc2ccccc2)cc1F.
What is the InChIKey of N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid?
The InChIKey is ZZBSIZJZPRILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2S.C3H6FO2P/c1-13-18(12-24(2)22-13)27(25,26)23-19-16(20)10-15(11-17(19)21)9-8-14-6-4-3-5-7-14;1-3(4,7)2(5)6/h3-7,10-12,23H,1-2H3;7H2,1H3,(H,5,6).
What are the key properties of N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid?
N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid has a molecular weight of 511.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid is sourced from PubChem (CID 156637311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).