3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile

C17H12FN3S — CID 563804

IUPAC3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nn(-c2ccccc2)c1F
InChIInChI=1S/C17H12FN3S/c18-16-15(11-19)17(22-12-13-7-3-1-4-8-13)20-21(16)14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyMIFAQQYXOXOCNB-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.18
Rot. Bonds4

About 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile

3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile (PubChem CID 563804) has the molecular formula C17H12FN3S and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile
PubChem CID563804
Molecular FormulaC17H12FN3S
Molecular Weight309.37 g/mol
Exact Mass309.07
IUPAC Name3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nn(-c2ccccc2)c1F
InChIInChI=1S/C17H12FN3S/c18-16-15(11-19)17(22-12-13-7-3-1-4-8-13)20-21(16)14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyMIFAQQYXOXOCNB-UHFFFAOYSA-N
XLogP4.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile (CID 563804) is 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile is N#Cc1c(SCc2ccccc2)nn(-c2ccccc2)c1F.
What is the InChIKey of 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile?
The InChIKey is MIFAQQYXOXOCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3S/c18-16-15(11-19)17(22-12-13-7-3-1-4-8-13)20-21(16)14-9-5-2-6-10-14/h1-10H,12H2.
What are the key properties of 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile?
3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-fluoro-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 563804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).