(3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone

C22H17N3OS — CID 1191519

IUPAC(3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone
SMILESCc1nn(C(=O)c2cccnc2)c(-c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C22H17N3OS/c1-16-21(27-19-12-6-3-7-13-19)20(17-9-4-2-5-10-17)25(24-16)22(26)18-11-8-14-23-15-18/h2-15H,1H3
InChIKeyZHMHWQSJGHBSJD-UHFFFAOYSA-N
MW371.47 g/mol
LogP5.09
Rot. Bonds4

About (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone

(3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone (PubChem CID 1191519) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone
PubChem CID1191519
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name(3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone
SMILESCc1nn(C(=O)c2cccnc2)c(-c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C22H17N3OS/c1-16-21(27-19-12-6-3-7-13-19)20(17-9-4-2-5-10-17)25(24-16)22(26)18-11-8-14-23-15-18/h2-15H,1H3
InChIKeyZHMHWQSJGHBSJD-UHFFFAOYSA-N
XLogP5.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone?
The IUPAC name of (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone (CID 1191519) is (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone is Cc1nn(C(=O)c2cccnc2)c(-c2ccccc2)c1Sc1ccccc1.
What is the InChIKey of (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone?
The InChIKey is ZHMHWQSJGHBSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-16-21(27-19-12-6-3-7-13-19)20(17-9-4-2-5-10-17)25(24-16)22(26)18-11-8-14-23-15-18/h2-15H,1H3.
What are the key properties of (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone?
(3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone has a molecular weight of 371.47 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 1191519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).