(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one

C24H23N3O4 — CID 2175318

IUPAC(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCOCC1
InChIInChI=1S/C24H23N3O4/c28-23(26-10-12-29-13-11-26)9-7-19-17-27(20-4-2-1-3-5-20)25-24(19)18-6-8-21-22(16-18)31-15-14-30-21/h1-9,16-17H,10-15H2/b9-7-
InChIKeyPJEMWRFCQLTPQB-CLFYSBASSA-N
MW417.47 g/mol
LogP3.18
Rot. Bonds4

About (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one

(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 2175318) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID2175318
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCOCC1
InChIInChI=1S/C24H23N3O4/c28-23(26-10-12-29-13-11-26)9-7-19-17-27(20-4-2-1-3-5-20)25-24(19)18-6-8-21-22(16-18)31-15-14-30-21/h1-9,16-17H,10-15H2/b9-7-
InChIKeyPJEMWRFCQLTPQB-CLFYSBASSA-N
XLogP3.18
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one (CID 2175318) is (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCOCC1.
What is the InChIKey of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is PJEMWRFCQLTPQB-CLFYSBASSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-23(26-10-12-29-13-11-26)9-7-19-17-27(20-4-2-1-3-5-20)25-24(19)18-6-8-21-22(16-18)31-15-14-30-21/h1-9,16-17H,10-15H2/b9-7-.
What are the key properties of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 417.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 2175318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).