2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one

C19H14ClN5OS — CID 2824463

IUPAC2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one
SMILESO=C1CC(CSc2nccc(-c3cccnc3)n2)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5OS/c20-14-3-5-16(6-4-14)25-18(26)10-15(24-25)12-27-19-22-9-7-17(23-19)13-2-1-8-21-11-13/h1-9,11H,10,12H2
InChIKeyKSFJMRVFQMIAPZ-UHFFFAOYSA-N
MW395.88 g/mol
LogP4.08
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one

2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one (PubChem CID 2824463) has the molecular formula C19H14ClN5OS and a molecular weight of 395.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one
PubChem CID2824463
Molecular FormulaC19H14ClN5OS
Molecular Weight395.88 g/mol
Exact Mass395.06
IUPAC Name2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one
SMILESO=C1CC(CSc2nccc(-c3cccnc3)n2)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5OS/c20-14-3-5-16(6-4-14)25-18(26)10-15(24-25)12-27-19-22-9-7-17(23-19)13-2-1-8-21-11-13/h1-9,11H,10,12H2
InChIKeyKSFJMRVFQMIAPZ-UHFFFAOYSA-N
XLogP4.08
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(E)-[4-(4-chlorophenyl)-3-phenyl-thiazol-2-ylidene]amino]-2-pyrimidin-2-ylsulfanyl-acetamide
CID 76332726
N-phenyl-2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetamide
CID 2824278
(4-Chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone
CID 2745240
2-((4-(4-CL-PH)-5-(4-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N,N-diethylacetamide
CID 1081380
N-(4-chlorophenyl)-2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanylacetamide
CID 2820665
2-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2950462
2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 3228879
N-(2-chloropyridin-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145627
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905041
1-[[1-(4-Chloro-3-fluorophenyl)pyrazol-4-yl]methyl]-4-(2-methylsulfanylpyrimidin-4-yl)pyridin-2-one
CID 89784512
(2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 993286
(2R)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 993287

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one (CID 2824463) is 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one is O=C1CC(CSc2nccc(-c3cccnc3)n2)=NN1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one?
The InChIKey is KSFJMRVFQMIAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5OS/c20-14-3-5-16(6-4-14)25-18(26)10-15(24-25)12-27-19-22-9-7-17(23-19)13-2-1-8-21-11-13/h1-9,11H,10,12H2.
What are the key properties of 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one?
2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one has a molecular weight of 395.88 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyrazol-3-one is sourced from PubChem (CID 2824463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).