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

C15H17ClN2O3S — CID 52996266

IUPAC4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O3S/c1-10-14(8-11-3-2-4-12(16)7-11)15(19)18(17-10)13-5-6-22(20,21)9-13/h2-4,7,13,17H,5-6,8-9H2,1H3
InChIKeyVKWYIVUNXBIRCT-UHFFFAOYSA-N
MW340.83 g/mol
LogP2.09
Rot. Bonds3

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

4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 52996266) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID52996266
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O3S/c1-10-14(8-11-3-2-4-12(16)7-11)15(19)18(17-10)13-5-6-22(20,21)9-13/h2-4,7,13,17H,5-6,8-9H2,1H3
InChIKeyVKWYIVUNXBIRCT-UHFFFAOYSA-N
XLogP2.09
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.09
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
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 47129049
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
4-benzyl-2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 52898839
4-benzyl-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 52898840
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one
CID 52898940
2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(2-phenylethyl)-1H-pyrazol-3-one
CID 52898941
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one
CID 52898960
2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-3-one
CID 52898961

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 52996266) is 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is VKWYIVUNXBIRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-10-14(8-11-3-2-4-12(16)7-11)15(19)18(17-10)13-5-6-22(20,21)9-13/h2-4,7,13,17H,5-6,8-9H2,1H3.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 340.83 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 52996266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).