(4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one

C17H14N2OS — CID 46215428

IUPAC(4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one
SMILESO=C1NN=C(CSc2ccccc2)/C1=C/c1ccccc1
InChIInChI=1S/C17H14N2OS/c20-17-15(11-13-7-3-1-4-8-13)16(18-19-17)12-21-14-9-5-2-6-10-14/h1-11H,12H2,(H,19,20)/b15-11-
InChIKeyABANBBUZCRHSMW-PTNGSMBKSA-N
MW294.38 g/mol
LogP3.35
Rot. Bonds4

About (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one

(4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one (PubChem CID 46215428) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one
PubChem CID46215428
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name(4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one
SMILESO=C1NN=C(CSc2ccccc2)/C1=C/c1ccccc1
InChIInChI=1S/C17H14N2OS/c20-17-15(11-13-7-3-1-4-8-13)16(18-19-17)12-21-14-9-5-2-6-10-14/h1-11H,12H2,(H,19,20)/b15-11-
InChIKeyABANBBUZCRHSMW-PTNGSMBKSA-N
XLogP3.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one (CID 46215428) is (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one is O=C1NN=C(CSc2ccccc2)/C1=C/c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one?
The InChIKey is ABANBBUZCRHSMW-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H14N2OS/c20-17-15(11-13-7-3-1-4-8-13)16(18-19-17)12-21-14-9-5-2-6-10-14/h1-11H,12H2,(H,19,20)/b15-11-.
What are the key properties of (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one?
(4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one has a molecular weight of 294.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 46215428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).