(4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C22H19F3N4O3 — CID 1285201

IUPAC(4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C22H19F3N4O3/c1-13(30)17-19(26-20(31)27-21(17,32)22(23,24)25)16-12-29(15-10-6-3-7-11-15)28-18(16)14-8-4-2-5-9-14/h2-12,17,19,32H,1H3,(H2,26,27,31)/t17-,19-,21+/m1/s1
InChIKeyFFOUXBGFXPURFH-QFUCXCTJSA-N
MW444.41 g/mol
LogP3.35
Rot. Bonds4

About (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 1285201) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID1285201
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name(4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C22H19F3N4O3/c1-13(30)17-19(26-20(31)27-21(17,32)22(23,24)25)16-12-29(15-10-6-3-7-11-15)28-18(16)14-8-4-2-5-9-14/h2-12,17,19,32H,1H3,(H2,26,27,31)/t17-,19-,21+/m1/s1
InChIKeyFFOUXBGFXPURFH-QFUCXCTJSA-N
XLogP3.35
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 155920147
1-(2-fluorophenyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxamide
CID 164629199
5-acetyl-4-hydroxy-6-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3241122
1-(4-fluorophenyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxamide
CID 164613927
methyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2911791
ethyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2918667
6-(1,3-diphenyl-1H-pyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3838156
isopropyl (S)-4-[3-(p-fluorophenyl)-1-phenyl-4-pyrazolyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 40476996
Methyl 4-[3-(3,4-difluorophenyl)-1-phenyl-1h-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 129840015
prop-2-en-1-yl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2913172
Ethyl 4-[3-(3,4-difluorophenyl)-1-phenyl-1h-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 129839863
5-Acetyl-4-[3-(3,4-difluorophenyl)-1-phenyl-1h-pyrazol-4-yl]-6-methyl-3,4-dihydropyrimidin-2(1h)-one
CID 129839962

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 1285201) is (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)[C@@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is FFOUXBGFXPURFH-QFUCXCTJSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13(30)17-19(26-20(31)27-21(17,32)22(23,24)25)16-12-29(15-10-6-3-7-11-15)28-18(16)14-8-4-2-5-9-14/h2-12,17,19,32H,1H3,(H2,26,27,31)/t17-,19-,21+/m1/s1.
What are the key properties of (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 444.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-5-acetyl-6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 1285201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).