(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone

C17H15N3OS — CID 723038

IUPAC(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone
SMILESCc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C17H15N3OS/c1-12-16(22-15-8-4-3-5-9-15)13(2)20(19-12)17(21)14-7-6-10-18-11-14/h3-11H,1-2H3
InChIKeySQXCLJSWOXEJEY-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.73
Rot. Bonds3

About (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone (PubChem CID 723038) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone
PubChem CID723038
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone
SMILESCc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C17H15N3OS/c1-12-16(22-15-8-4-3-5-9-15)13(2)20(19-12)17(21)14-7-6-10-18-11-14/h3-11H,1-2H3
InChIKeySQXCLJSWOXEJEY-UHFFFAOYSA-N
XLogP3.73
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone?
The IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone (CID 723038) is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone is Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1.
What is the InChIKey of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone?
The InChIKey is SQXCLJSWOXEJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-12-16(22-15-8-4-3-5-9-15)13(2)20(19-12)17(21)14-7-6-10-18-11-14/h3-11H,1-2H3.
What are the key properties of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone?
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone has a molecular weight of 309.39 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 723038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).