(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one

C24H23N3O5 — CID 143349003

IUPAC(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one
SMILESCC1=NN(c2cccc(C(=O)N3CCOCC3)c2)C(=O)/C1=C\c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23N3O5/c1-16-20(13-17-5-6-21-22(14-17)32-12-11-31-21)24(29)27(25-16)19-4-2-3-18(15-19)23(28)26-7-9-30-10-8-26/h2-6,13-15H,7-12H2,1H3/b20-13-
InChIKeyYRKGJNDXQBDEFR-MOSHPQCFSA-N
MW433.46 g/mol
LogP2.74
Rot. Bonds3

About (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one

(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one (PubChem CID 143349003) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one
PubChem CID143349003
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one
SMILESCC1=NN(c2cccc(C(=O)N3CCOCC3)c2)C(=O)/C1=C\c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23N3O5/c1-16-20(13-17-5-6-21-22(14-17)32-12-11-31-21)24(29)27(25-16)19-4-2-3-18(15-19)23(28)26-7-9-30-10-8-26/h2-6,13-15H,7-12H2,1H3/b20-13-
InChIKeyYRKGJNDXQBDEFR-MOSHPQCFSA-N
XLogP2.74
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5767456
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2,3-Dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 4882488
3-[4-(4-ethoxy-3-methoxybenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
CID 19578266
N-benzyl-3-methoxy-N-(3-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 39911497
3-{(4Z)-4-[4-(benzyloxy)-3-methoxybenzylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
CID 46497749
3-[4-[(4-Isopropoxy-3-methoxyphenyl)methylene]-3-methyl-5-oxo-1H-pyrazol-1(5H)-YL]benzoic acid
CID 19579605
(4E)-4-({3-Methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl}methylidene)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CID 46498428
(4Z)-4-(4-ethoxy-3-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 692306
3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 66559666
ethyl 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 66559667
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 66559754

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one?
The IUPAC name of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one (CID 143349003) is (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one.
What is the SMILES notation for (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one?
The canonical SMILES for (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one is CC1=NN(c2cccc(C(=O)N3CCOCC3)c2)C(=O)/C1=C\c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one?
The InChIKey is YRKGJNDXQBDEFR-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-16-20(13-17-5-6-21-22(14-17)32-12-11-31-21)24(29)27(25-16)19-4-2-3-18(15-19)23(28)26-7-9-30-10-8-26/h2-6,13-15H,7-12H2,1H3/b20-13-.
What are the key properties of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one?
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one has a molecular weight of 433.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 143349003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).