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

C15H17BrN2O3S — CID 52996014

IUPAC4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C15H17BrN2O3S/c1-10-14(8-11-2-4-12(16)5-3-11)15(19)18(17-10)13-6-7-22(20,21)9-13/h2-5,13,17H,6-9H2,1H3
InChIKeyPIOOYHFXYVDZIT-UHFFFAOYSA-N
MW385.28 g/mol
LogP2.20
Rot. Bonds3

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

4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 52996014) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID52996014
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C15H17BrN2O3S/c1-10-14(8-11-2-4-12(16)5-3-11)15(19)18(17-10)13-6-7-22(20,21)9-13/h2-5,13,17H,6-9H2,1H3
InChIKeyPIOOYHFXYVDZIT-UHFFFAOYSA-N
XLogP2.20
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 52899103
4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 58765003
4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 58765011
4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 58765016
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
CID 7614583
4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
CID 7614584
2-(4-bromophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylacetohydrazide
CID 52479060
2-(4-bromophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylacetohydrazide
CID 52479061
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 52996014) is 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is PIOOYHFXYVDZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-10-14(8-11-2-4-12(16)5-3-11)15(19)18(17-10)13-6-7-22(20,21)9-13/h2-5,13,17H,6-9H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 385.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 52996014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).