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

C27H28N4O3 — CID 2328634

IUPAC(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(OC(C)C)cc2)OC1=O
InChIInChI=1S/C27H28N4O3/c1-18(2)33-22-13-11-20(12-14-22)25-28-24(27(32)34-25)17-23-19(3)29-31(21-9-5-4-6-10-21)26(23)30-15-7-8-16-30/h4-6,9-14,17-18H,7-8,15-16H2,1-3H3/b24-17-
InChIKeyAECDMGQTJIORMB-ULJHMMPZSA-N
MW456.55 g/mol
LogP4.91
Rot. Bonds6

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

(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one (PubChem CID 2328634) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one
PubChem CID2328634
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(OC(C)C)cc2)OC1=O
InChIInChI=1S/C27H28N4O3/c1-18(2)33-22-13-11-20(12-14-22)25-28-24(27(32)34-25)17-23-19(3)29-31(21-9-5-4-6-10-21)26(23)30-15-7-8-16-30/h4-6,9-14,17-18H,7-8,15-16H2,1-3H3/b24-17-
InChIKeyAECDMGQTJIORMB-ULJHMMPZSA-N
XLogP4.91
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.91
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)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one (CID 2328634) is (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(OC(C)C)cc2)OC1=O.
What is the InChIKey of (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one?
The InChIKey is AECDMGQTJIORMB-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18(2)33-22-13-11-20(12-14-22)25-28-24(27(32)34-25)17-23-19(3)29-31(21-9-5-4-6-10-21)26(23)30-15-7-8-16-30/h4-6,9-14,17-18H,7-8,15-16H2,1-3H3/b24-17-.
What are the key properties of (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one has a molecular weight of 456.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2328634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).