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

C22H16N4OS — CID 23832916

IUPAC2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C22H16N4OS/c1-15-20(22(27)26(25-15)18-10-6-3-7-11-18)28-21-17(14-23)12-13-19(24-21)16-8-4-2-5-9-16/h2-13,25H,1H3
InChIKeyKTFWWPUXTJVONL-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.56
Rot. Bonds4

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

2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile (PubChem CID 23832916) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile
PubChem CID23832916
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C22H16N4OS/c1-15-20(22(27)26(25-15)18-10-6-3-7-11-18)28-21-17(14-23)12-13-19(24-21)16-8-4-2-5-9-16/h2-13,25H,1H3
InChIKeyKTFWWPUXTJVONL-UHFFFAOYSA-N
XLogP4.56
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile (CID 23832916) is 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile is Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc(-c2ccccc2)ccc1C#N.
What is the InChIKey of 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile?
The InChIKey is KTFWWPUXTJVONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c1-15-20(22(27)26(25-15)18-10-6-3-7-11-18)28-21-17(14-23)12-13-19(24-21)16-8-4-2-5-9-16/h2-13,25H,1H3.
What are the key properties of 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile?
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile has a molecular weight of 384.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 23832916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).