(4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one

C22H18ClN3O4 — CID 24586788

IUPAC(4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(OC)cc(C2=N/C(=C\c3cnn(Cc4ccccc4Cl)c3)C(=O)O2)c1
InChIInChI=1S/C22H18ClN3O4/c1-28-17-8-16(9-18(10-17)29-2)21-25-20(22(27)30-21)7-14-11-24-26(12-14)13-15-5-3-4-6-19(15)23/h3-12H,13H2,1-2H3/b20-7-
InChIKeyJQOYGBWIKTUHRX-SCDVKCJHSA-N
MW423.86 g/mol
LogP3.95
Rot. Bonds6

About (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one

(4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 24586788) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID24586788
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name(4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(OC)cc(C2=N/C(=C\c3cnn(Cc4ccccc4Cl)c3)C(=O)O2)c1
InChIInChI=1S/C22H18ClN3O4/c1-28-17-8-16(9-18(10-17)29-2)21-25-20(22(27)30-21)7-14-11-24-26(12-14)13-15-5-3-4-6-19(15)23/h3-12H,13H2,1-2H3/b20-7-
InChIKeyJQOYGBWIKTUHRX-SCDVKCJHSA-N
XLogP3.95
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3,5-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7963822
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672771
2-(3-chlorophenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 3365567
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672774
4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 7963842
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 16582082

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one (CID 24586788) is (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one is COc1cc(OC)cc(C2=N/C(=C\c3cnn(Cc4ccccc4Cl)c3)C(=O)O2)c1.
What is the InChIKey of (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is JQOYGBWIKTUHRX-SCDVKCJHSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-28-17-8-16(9-18(10-17)29-2)21-25-20(22(27)30-21)7-14-11-24-26(12-14)13-15-5-3-4-6-19(15)23/h3-12H,13H2,1-2H3/b20-7-.
What are the key properties of (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 423.86 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 24586788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).