(4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

C17H15N3O2 — CID 75407034

IUPAC(4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCn1cc(/C=C2\N=C(c3ccc4c(c3)CCC4)OC2=O)cn1
InChIInChI=1S/C17H15N3O2/c1-20-10-11(9-18-20)7-15-17(21)22-16(19-15)14-6-5-12-3-2-4-13(12)8-14/h5-10H,2-4H2,1H3/b15-7-
InChIKeyKOBVFPRHDKNBTH-CHHVJCJISA-N
MW293.33 g/mol
LogP2.25
Rot. Bonds2

About (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 75407034) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID75407034
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCn1cc(/C=C2\N=C(c3ccc4c(c3)CCC4)OC2=O)cn1
InChIInChI=1S/C17H15N3O2/c1-20-10-11(9-18-20)7-15-17(21)22-16(19-15)14-6-5-12-3-2-4-13(12)8-14/h5-10H,2-4H2,1H3/b15-7-
InChIKeyKOBVFPRHDKNBTH-CHHVJCJISA-N
XLogP2.25
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 86809119
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 51185373
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
CID 9052904
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
(4E)-2-(3,4-dimethylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935903

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 75407034) is (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cn1cc(/C=C2\N=C(c3ccc4c(c3)CCC4)OC2=O)cn1.
What is the InChIKey of (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KOBVFPRHDKNBTH-CHHVJCJISA-N. The full InChI is InChI=1S/C17H15N3O2/c1-20-10-11(9-18-20)7-15-17(21)22-16(19-15)14-6-5-12-3-2-4-13(12)8-14/h5-10H,2-4H2,1H3/b15-7-.
What are the key properties of (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 293.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 75407034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).