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

C15H17BrN2O3S — CID 52899103

IUPAC4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n([C@H]2CCS(=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/t13-/m0/s1
InChIKeyPIOOYHFXYVDZIT-ZDUSSCGKSA-N
MW385.28 g/mol
LogP2.20
Rot. Bonds3

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

4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one (PubChem CID 52899103) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
PubChem CID52899103
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n([C@H]2CCS(=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/t13-/m0/s1
InChIKeyPIOOYHFXYVDZIT-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one (CID 52899103) is 4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is PIOOYHFXYVDZIT-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of 4-[(4-bromophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
4-[(4-bromophenyl)methyl]-2-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 52899103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).