4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one

C11H11ClN2OS — CID 19778087

IUPAC4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2OS/c1-7-10(11(15)14(2)13-7)16-9-5-3-8(12)4-6-9/h3-6,13H,1-2H3
InChIKeyPUEPUSRYOFMKPJ-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.83
Rot. Bonds2

About 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one

4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 19778087) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID19778087
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2OS/c1-7-10(11(15)14(2)13-7)16-9-5-3-8(12)4-6-9/h3-6,13H,1-2H3
InChIKeyPUEPUSRYOFMKPJ-UHFFFAOYSA-N
XLogP2.83
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one (CID 19778087) is 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is PUEPUSRYOFMKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-10(11(15)14(2)13-7)16-9-5-3-8(12)4-6-9/h3-6,13H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one?
4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 254.74 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 19778087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).