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

C18H24N2O3S — CID 52898961

IUPAC2-[(3S)-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-/m0/s1
InChIKeyYOYZGKIJBAHAFB-INIZCTEOSA-N
MW348.47 g/mol
LogP2.56
Rot. Bonds4

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

2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one (PubChem CID 52898961) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one
PubChem CID52898961
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-[(3S)-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-/m0/s1
InChIKeyYOYZGKIJBAHAFB-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one (CID 52898961) is 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is YOYZGKIJBAHAFB-INIZCTEOSA-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-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one?
2-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 52898961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).