2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one

C18H24N2O3S — CID 52898960

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one
SMILESCc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N2O3S/c1-12(2)15-6-4-14(5-7-15)10-17-13(3)19-20(18(17)21)16-8-9-24(22,23)11-16/h4-7,12,16,19H,8-11H2,1-3H3/t16-/m1/s1
InChIKeyYOYZGKIJBAHAFB-MRXNPFEDSA-N
MW348.47 g/mol
LogP2.56
Rot. Bonds4

About 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one

2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one (PubChem CID 52898960) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one
PubChem CID52898960
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one
SMILESCc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N2O3S/c1-12(2)15-6-4-14(5-7-15)10-17-13(3)19-20(18(17)21)16-8-9-24(22,23)11-16/h4-7,12,16,19H,8-11H2,1-3H3/t16-/m1/s1
InChIKeyYOYZGKIJBAHAFB-MRXNPFEDSA-N
XLogP2.56
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chlorobenzyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-ol
CID 52995601
4-benzyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-ol
CID 52995944
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-4-(2-phenylethyl)-1H-pyrazol-5-ol
CID 52995975
4-(4-bromobenzyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-ol
CID 52996014
4-(3-chlorobenzyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-ol
CID 52996266
4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 52899103
N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3,3-diphenylpropanehydrazide
CID 7614599
N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3,3-diphenylpropanehydrazide
CID 7614600
N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 43066291
4-[(2-chlorophenyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 52897569
4-[(2-chlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 52897570
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
CID 52897762

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one (CID 52898960) is 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one is Cc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1Cc1ccc(C(C)C)cc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is YOYZGKIJBAHAFB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-12(2)15-6-4-14(5-7-15)10-17-13(3)19-20(18(17)21)16-8-9-24(22,23)11-16/h4-7,12,16,19H,8-11H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one?
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 348.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 52898960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).