(4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one

C21H20ClN3O2 — CID 45267570

IUPAC(4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C21H20ClN3O2/c1-15-19(21(26)25(23-15)18-5-3-2-4-6-18)20(24-11-13-27-14-12-24)16-7-9-17(22)10-8-16/h2-10H,11-14H2,1H3/b20-19-
InChIKeyPLFYWIFRSBYYDN-VXPUYCOJSA-N
MW381.86 g/mol
LogP3.81
Rot. Bonds3

About (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 45267570) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID45267570
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C21H20ClN3O2/c1-15-19(21(26)25(23-15)18-5-3-2-4-6-18)20(24-11-13-27-14-12-24)16-7-9-17(22)10-8-16/h2-10H,11-14H2,1H3/b20-19-
InChIKeyPLFYWIFRSBYYDN-VXPUYCOJSA-N
XLogP3.81
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one (CID 45267570) is (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is PLFYWIFRSBYYDN-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-15-19(21(26)25(23-15)18-5-3-2-4-6-18)20(24-11-13-27-14-12-24)16-7-9-17(22)10-8-16/h2-10H,11-14H2,1H3/b20-19-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 381.86 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 45267570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).