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

C16H20N2O3S — CID 52898941

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1CCc1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-12-15(8-7-13-5-3-2-4-6-13)16(19)18(17-12)14-9-10-22(20,21)11-14/h2-6,14,17H,7-11H2,1H3/t14-/m0/s1
InChIKeyPQPQXSQQZRKPTN-AWEZNQCLSA-N
MW320.41 g/mol
LogP1.63
Rot. Bonds4

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

2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one (PubChem CID 52898941) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one
PubChem CID52898941
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1CCc1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-12-15(8-7-13-5-3-2-4-6-13)16(19)18(17-12)14-9-10-22(20,21)11-14/h2-6,14,17H,7-11H2,1H3/t14-/m0/s1
InChIKeyPQPQXSQQZRKPTN-AWEZNQCLSA-N
XLogP1.63
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.63
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-(2-phenylethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one (CID 52898941) is 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one is Cc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1CCc1ccccc1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one?
The InChIKey is PQPQXSQQZRKPTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-12-15(8-7-13-5-3-2-4-6-13)16(19)18(17-12)14-9-10-22(20,21)11-14/h2-6,14,17H,7-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one?
2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one has a molecular weight of 320.41 g/mol, XLogP of 1.63, 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-(2-phenylethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 52898941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).