(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

C25H22F2N4O3 — CID 2328156

IUPAC(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2cccc(OC(F)F)c2)OC1=O
InChIInChI=1S/C25H22F2N4O3/c1-16-20(23(30-12-5-6-13-30)31(29-16)18-9-3-2-4-10-18)15-21-24(32)34-22(28-21)17-8-7-11-19(14-17)33-25(26)27/h2-4,7-11,14-15,25H,5-6,12-13H2,1H3/b21-15-
InChIKeySLFOFYXQKXSUOK-QNGOZBTKSA-N
MW464.47 g/mol
LogP4.73
Rot. Bonds6

About (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 2328156) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID2328156
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2cccc(OC(F)F)c2)OC1=O
InChIInChI=1S/C25H22F2N4O3/c1-16-20(23(30-12-5-6-13-30)31(29-16)18-9-3-2-4-10-18)15-21-24(32)34-22(28-21)17-8-7-11-19(14-17)33-25(26)27/h2-4,7-11,14-15,25H,5-6,12-13H2,1H3/b21-15-
InChIKeySLFOFYXQKXSUOK-QNGOZBTKSA-N
XLogP4.73
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 2328156) is (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2cccc(OC(F)F)c2)OC1=O.
What is the InChIKey of (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is SLFOFYXQKXSUOK-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-16-20(23(30-12-5-6-13-30)31(29-16)18-9-3-2-4-10-18)15-21-24(32)34-22(28-21)17-8-7-11-19(14-17)33-25(26)27/h2-4,7-11,14-15,25H,5-6,12-13H2,1H3/b21-15-.
What are the key properties of (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 464.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2328156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).