5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile

C17H12FN3S — CID 1475521

IUPAC5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
SMILESCn1nc(-c2ccccc2)c(C#N)c1Sc1ccc(F)cc1
InChIInChI=1S/C17H12FN3S/c1-21-17(22-14-9-7-13(18)8-10-14)15(11-19)16(20-21)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPENMXIXPVNSFDM-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.25
Rot. Bonds3

About 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile

5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile (PubChem CID 1475521) has the molecular formula C17H12FN3S and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
PubChem CID1475521
Molecular FormulaC17H12FN3S
Molecular Weight309.37 g/mol
Exact Mass309.07
IUPAC Name5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
SMILESCn1nc(-c2ccccc2)c(C#N)c1Sc1ccc(F)cc1
InChIInChI=1S/C17H12FN3S/c1-21-17(22-14-9-7-13(18)8-10-14)15(11-19)16(20-21)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPENMXIXPVNSFDM-UHFFFAOYSA-N
XLogP4.25
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile (CID 1475521) is 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile is Cn1nc(-c2ccccc2)c(C#N)c1Sc1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The InChIKey is PENMXIXPVNSFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3S/c1-21-17(22-14-9-7-13(18)8-10-14)15(11-19)16(20-21)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 1475521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).