5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one

C25H21ClN2O2S — CID 4011107

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCCOc1ccc(C=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-2-30-21-12-8-18(9-13-21)16-23-24(17-31-22-14-10-19(26)11-15-22)27-28(25(23)29)20-6-4-3-5-7-20/h3-16H,2,17H2,1H3
InChIKeyQBEJJAKCZVFPKS-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.32
Rot. Bonds7

About 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one

5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 4011107) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
PubChem CID4011107
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCCOc1ccc(C=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-2-30-21-12-8-18(9-13-21)16-23-24(17-31-22-14-10-19(26)11-15-22)27-28(25(23)29)20-6-4-3-5-7-20/h3-16H,2,17H2,1H3
InChIKeyQBEJJAKCZVFPKS-UHFFFAOYSA-N
XLogP6.32
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 4993478
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 4549026
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
CID 6512767
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
CID 135641861
methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 71625446
(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-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 3291885
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
CID 2874875
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3563074
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
CID 4584400
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one (CID 4011107) is 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one is CCOc1ccc(C=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is QBEJJAKCZVFPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-2-30-21-12-8-18(9-13-21)16-23-24(17-31-22-14-10-19(26)11-15-22)27-28(25(23)29)20-6-4-3-5-7-20/h3-16H,2,17H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one?
5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 448.98 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 4011107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).