4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one

C18H18N2O4 — CID 136842664

IUPAC4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one
SMILESCCC(=O)N1N=C(c2c(O)cc(C)oc2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-3-16(22)20-14(12-7-5-4-6-8-12)10-13(19-20)17-15(21)9-11(2)24-18(17)23/h4-9,14,21H,3,10H2,1-2H3/t14-/m0/s1
InChIKeyCKSSCWHCMGMLHB-AWEZNQCLSA-N
MW326.35 g/mol
LogP2.74
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one

4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one (PubChem CID 136842664) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one
PubChem CID136842664
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one
SMILESCCC(=O)N1N=C(c2c(O)cc(C)oc2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-3-16(22)20-14(12-7-5-4-6-8-12)10-13(19-20)17-15(21)9-11(2)24-18(17)23/h4-9,14,21H,3,10H2,1-2H3/t14-/m0/s1
InChIKeyCKSSCWHCMGMLHB-AWEZNQCLSA-N
XLogP2.74
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[3-phenyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 71835117
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
1-[(3R)-3-(2-hydroxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97182849
1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970276
1-[5-(3-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 170788091
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
N-[2-[3-(3-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71906254
2-chloro-1-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93143934
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996
1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970271

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one (CID 136842664) is 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one is CCC(=O)N1N=C(c2c(O)cc(C)oc2=O)C[C@H]1c1ccccc1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one?
The InChIKey is CKSSCWHCMGMLHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-3-16(22)20-14(12-7-5-4-6-8-12)10-13(19-20)17-15(21)9-11(2)24-18(17)23/h4-9,14,21H,3,10H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one?
4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one has a molecular weight of 326.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one is sourced from PubChem (CID 136842664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).