(4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one

C30H22N4O2S — CID 118670595

IUPAC(4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one
SMILESO=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccco2)C(CSc2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C30H22N4O2S/c35-30-26(19-22-20-33(23-11-4-1-5-12-23)32-29(22)28-17-10-18-36-28)27(21-37-25-15-8-3-9-16-25)31-34(30)24-13-6-2-7-14-24/h1-20H,21H2/b26-19+
InChIKeyDIHAQXXRWZPWDD-LGUFXXKBSA-N
MW502.60 g/mol
LogP6.71
Rot. Bonds7

About (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one

(4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one (PubChem CID 118670595) has the molecular formula C30H22N4O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one
PubChem CID118670595
Molecular FormulaC30H22N4O2S
Molecular Weight502.60 g/mol
Exact Mass502.15
IUPAC Name(4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one
SMILESO=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccco2)C(CSc2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C30H22N4O2S/c35-30-26(19-22-20-33(23-11-4-1-5-12-23)32-29(22)28-17-10-18-36-28)27(21-37-25-15-8-3-9-16-25)31-34(30)24-13-6-2-7-14-24/h1-20H,21H2/b26-19+
InChIKeyDIHAQXXRWZPWDD-LGUFXXKBSA-N
XLogP6.71
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 6192235
4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 4864397
4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 3291885
(4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
CID 6390415
4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 4549026
4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 4700117
5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 4993478
(4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 18806428
(4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 18806448
4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4700154
(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
CID 6197081
(4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one
CID 166597272

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one (CID 118670595) is (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccco2)C(CSc2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one?
The InChIKey is DIHAQXXRWZPWDD-LGUFXXKBSA-N. The full InChI is InChI=1S/C30H22N4O2S/c35-30-26(19-22-20-33(23-11-4-1-5-12-23)32-29(22)28-17-10-18-36-28)27(21-37-25-15-8-3-9-16-25)31-34(30)24-13-6-2-7-14-24/h1-20H,21H2/b26-19+.
What are the key properties of (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one?
(4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one has a molecular weight of 502.60 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one is sourced from PubChem (CID 118670595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).