1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one

C22H19N3O2S — CID 3556665

IUPAC1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one
SMILESCc1c(/N=C/c2ccc(Sc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N3O2S/c1-16-21(22(26)25(24(16)2)17-9-5-3-6-10-17)23-15-18-13-14-20(27-18)28-19-11-7-4-8-12-19/h3-15H,1-2H3/b23-15+
InChIKeyMONMAPCPEWMIRM-HZHRSRAPSA-N
MW389.48 g/mol
LogP4.98
Rot. Bonds5

About 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one (PubChem CID 3556665) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one
PubChem CID3556665
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one
SMILESCc1c(/N=C/c2ccc(Sc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N3O2S/c1-16-21(22(26)25(24(16)2)17-9-5-3-6-10-17)23-15-18-13-14-20(27-18)28-19-11-7-4-8-12-19/h3-15H,1-2H3/b23-15+
InChIKeyMONMAPCPEWMIRM-HZHRSRAPSA-N
XLogP4.98
TPSA52.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-[[5-(2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 1180684
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
CID 629801
4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 1016003
2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate
CID 2254709
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 23827778
4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23735542
4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3531138

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one (CID 3556665) is 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one is Cc1c(/N=C/c2ccc(Sc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one?
The InChIKey is MONMAPCPEWMIRM-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-16-21(22(26)25(24(16)2)17-9-5-3-6-10-17)23-15-18-13-14-20(27-18)28-19-11-7-4-8-12-19/h3-15H,1-2H3/b23-15+.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one has a molecular weight of 389.48 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one is sourced from PubChem (CID 3556665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).