(4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

C20H17N3O3 — CID 8851506

IUPAC(4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=C1\N=C(c2ccco2)OC1=O
InChIInChI=1S/C20H17N3O3/c1-13-16(14(2)23(22-13)12-15-7-4-3-5-8-15)11-17-20(24)26-19(21-17)18-9-6-10-25-18/h3-11H,12H2,1-2H3/b17-11-
InChIKeyRGQWXDPRFDYLRD-BOPFTXTBSA-N
MW347.37 g/mol
LogP3.49
Rot. Bonds4

About (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

(4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 8851506) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
PubChem CID8851506
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=C1\N=C(c2ccco2)OC1=O
InChIInChI=1S/C20H17N3O3/c1-13-16(14(2)23(22-13)12-15-7-4-3-5-8-15)11-17-20(24)26-19(21-17)18-9-6-10-25-18/h3-11H,12H2,1-2H3/b17-11-
InChIKeyRGQWXDPRFDYLRD-BOPFTXTBSA-N
XLogP3.49
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663193
(4E)-2-(furan-2-yl)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6488541
4-[(3-chlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 4015781
(4E)-4-[(4-bromophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 20831515
4-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3102650
(4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 17466849
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 5411455
1-benzyl-3-(furan-2-yl)pyrazol-5-amine
CID 15858676
(4Z)-4-[(2-butan-2-yloxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663541
N'-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 9352922
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663247

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 8851506) is (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is Cc1nn(Cc2ccccc2)c(C)c1/C=C1\N=C(c2ccco2)OC1=O.
What is the InChIKey of (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The InChIKey is RGQWXDPRFDYLRD-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-16(14(2)23(22-13)12-15-7-4-3-5-8-15)11-17-20(24)26-19(21-17)18-9-6-10-25-18/h3-11H,12H2,1-2H3/b17-11-.
What are the key properties of (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
(4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 347.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 8851506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).