N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C17H14N6O2S — CID 135527995

IUPACN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)n1
InChIInChI=1S/C17H14N6O2S/c1-11-7-14(24)22-17(20-11)26-10-15(25)21-16-12(8-18)9-19-23(16)13-5-3-2-4-6-13/h2-7,9H,10H2,1H3,(H,21,25)(H,20,22,24)
InChIKeyOCTVGQBYTIYXGE-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.87
Rot. Bonds5

About N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135527995) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135527995
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)n1
InChIInChI=1S/C17H14N6O2S/c1-11-7-14(24)22-17(20-11)26-10-15(25)21-16-12(8-18)9-19-23(16)13-5-3-2-4-6-13/h2-7,9H,10H2,1H3,(H,21,25)(H,20,22,24)
InChIKeyOCTVGQBYTIYXGE-UHFFFAOYSA-N
XLogP1.87
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135558013
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530657
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816572
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 47773497
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
N-(4-cyano-1-phenylpyrazol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 47773911
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519557
N-(4-cyano-1-phenylpyrazol-5-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474111
1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea
CID 17067816

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135527995) is N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)n1.
What is the InChIKey of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is OCTVGQBYTIYXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-11-7-14(24)22-17(20-11)26-10-15(25)21-16-12(8-18)9-19-23(16)13-5-3-2-4-6-13/h2-7,9H,10H2,1H3,(H,21,25)(H,20,22,24).
What are the key properties of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 366.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135527995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).