6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile

C17H14N4OS — CID 23745896

IUPAC6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(Sc2c(C)[nH]n(-c3ccccc3)c2=O)n1
InChIInChI=1S/C17H14N4OS/c1-11-8-9-13(10-18)16(19-11)23-15-12(2)20-21(17(15)22)14-6-4-3-5-7-14/h3-9,20H,1-2H3
InChIKeyLVWIPJXBHYIDPC-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.20
Rot. Bonds3

About 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile

6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile (PubChem CID 23745896) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile
PubChem CID23745896
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(Sc2c(C)[nH]n(-c3ccccc3)c2=O)n1
InChIInChI=1S/C17H14N4OS/c1-11-8-9-13(10-18)16(19-11)23-15-12(2)20-21(17(15)22)14-6-4-3-5-7-14/h3-9,20H,1-2H3
InChIKeyLVWIPJXBHYIDPC-UHFFFAOYSA-N
XLogP3.20
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile (CID 23745896) is 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile is Cc1ccc(C#N)c(Sc2c(C)[nH]n(-c3ccccc3)c2=O)n1.
What is the InChIKey of 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile?
The InChIKey is LVWIPJXBHYIDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-11-8-9-13(10-18)16(19-11)23-15-12(2)20-21(17(15)22)14-6-4-3-5-7-14/h3-9,20H,1-2H3.
What are the key properties of 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile?
6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile has a molecular weight of 322.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 23745896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).