(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone

C18H15FN2OS — CID 741399

IUPAC(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone
SMILESCc1nn(C(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C18H15FN2OS/c1-12-17(23-16-6-4-3-5-7-16)13(2)21(20-12)18(22)14-8-10-15(19)11-9-14/h3-11H,1-2H3
InChIKeyBVWOMQFEGADHEX-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.48
Rot. Bonds3

About (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone (PubChem CID 741399) has the molecular formula C18H15FN2OS and a molecular weight of 326.40 g/mol. Its IUPAC name is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone
PubChem CID741399
Molecular FormulaC18H15FN2OS
Molecular Weight326.40 g/mol
Exact Mass326.09
IUPAC Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone
SMILESCc1nn(C(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C18H15FN2OS/c1-12-17(23-16-6-4-3-5-7-16)13(2)21(20-12)18(22)14-8-10-15(19)11-9-14/h3-11H,1-2H3
InChIKeyBVWOMQFEGADHEX-UHFFFAOYSA-N
XLogP4.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone (CID 741399) is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone is Cc1nn(C(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1.
What is the InChIKey of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone?
The InChIKey is BVWOMQFEGADHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2OS/c1-12-17(23-16-6-4-3-5-7-16)13(2)21(20-12)18(22)14-8-10-15(19)11-9-14/h3-11H,1-2H3.
What are the key properties of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone?
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone has a molecular weight of 326.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 741399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).