5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H17F3N4O3S — CID 3241122

IUPAC5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C20H17F3N4O3S/c1-11(28)15-17(24-18(29)25-19(15,30)20(21,22)23)13-10-27(12-6-3-2-4-7-12)26-16(13)14-8-5-9-31-14/h2-10,15,17,30H,1H3,(H2,24,25,29)
InChIKeyAYGNXWODYGPIQA-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.41
Rot. Bonds4

About 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one

5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3241122) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3241122
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C20H17F3N4O3S/c1-11(28)15-17(24-18(29)25-19(15,30)20(21,22)23)13-10-27(12-6-3-2-4-7-12)26-16(13)14-8-5-9-31-14/h2-10,15,17,30H,1H3,(H2,24,25,29)
InChIKeyAYGNXWODYGPIQA-UHFFFAOYSA-N
XLogP3.41
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-hydroxy-4-methyl-6-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]-1,6-dihydropyrimidine-5-carboxylate
CID 2911123
2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2997714
allyl 6-methyl-2-oxo-4-(1-phenyl-3-thien-2-yl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3243136
4-Hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 5240129
ethyl 6-methyl-2-oxo-4-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2911344
methyl 2-hydroxy-4-methyl-6-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]-1,6-dihydropyrimidine-5-carboxylate
CID 2999225
5-Acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 3605047
ethyl 4-hydroxy-2-oxo-6-[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]-4-(trifluoromethyl)hexahydro-5-pyrimidinecarboxylate
CID 4472987
(4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1285201
(4R,5S,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1546162
(4S,5R,6R)-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2315140
6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-4-yl]-4-hydroxy-5-(thiophen-2-ylcarbonyl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 4473699

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3241122) is 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)C1C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is AYGNXWODYGPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-11(28)15-17(24-18(29)25-19(15,30)20(21,22)23)13-10-27(12-6-3-2-4-7-12)26-16(13)14-8-5-9-31-14/h2-10,15,17,30H,1H3,(H2,24,25,29).
What are the key properties of 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 450.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3241122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).