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

C24H18F3N5O3S — CID 5240129

IUPAC4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cn(-c3ccccc3)nc2-c2cccs2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C24H18F3N5O3S/c25-24(26,27)23(35)18(21(33)14-6-4-10-28-12-14)20(29-22(34)30-23)16-13-32(15-7-2-1-3-8-15)31-19(16)17-9-5-11-36-17/h1-13,18,20,35H,(H2,29,30,34)
InChIKeyKZCRAUMJMJZTDD-UHFFFAOYSA-N
MW513.50 g/mol
LogP4.10
Rot. Bonds5

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

4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 5240129) has the molecular formula C24H18F3N5O3S and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID5240129
Molecular FormulaC24H18F3N5O3S
Molecular Weight513.50 g/mol
Exact Mass513.11
IUPAC Name4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cn(-c3ccccc3)nc2-c2cccs2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C24H18F3N5O3S/c25-24(26,27)23(35)18(21(33)14-6-4-10-28-12-14)20(29-22(34)30-23)16-13-32(15-7-2-1-3-8-15)31-19(16)17-9-5-11-36-17/h1-13,18,20,35H,(H2,29,30,34)
InChIKeyKZCRAUMJMJZTDD-UHFFFAOYSA-N
XLogP4.10
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-Hydroxy-6-pyridin-3-yl-5-(thiophene-2-carbonyl)-4-trifluoromethyl-tetrahydro-pyrimidin-2-one
CID 646034
5-acetyl-4-hydroxy-6-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3241122
6-hydroxy-1-methyl-4-(3-pyridyl)-5-(2-thenoyl)-6-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone
CID 5093465
6-Hydroxy-4-(pyridin-3-yl)-5-(2-thienylcarbonyl)-6-trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1H)-one
CID 42227871
4-hydroxy-5-(pyridin-3-ylcarbonyl)-6-(thiophen-2-yl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 2919212
ethyl 4-hydroxy-2-oxo-6-[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]-4-(trifluoromethyl)hexahydro-5-pyrimidinecarboxylate
CID 4472987
(4R,5R,6S)-4-hydroxy-6-pyridin-3-yl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1162488
(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415407
(4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415421
(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
(4R,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 2059650
(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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 5240129) is 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2cn(-c3ccccc3)nc2-c2cccs2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KZCRAUMJMJZTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O3S/c25-24(26,27)23(35)18(21(33)14-6-4-10-28-12-14)20(29-22(34)30-23)16-13-32(15-7-2-1-3-8-15)31-19(16)17-9-5-11-36-17/h1-13,18,20,35H,(H2,29,30,34).
What are the key properties of 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 513.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 5240129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).