4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one

C26H27N3O5 — CID 50887627

IUPAC4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one
SMILESC=CCOc1ccc(C(c2c(C)[nH]oc2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC
InChIInChI=1S/C26H27N3O5/c1-5-14-33-20-13-12-18(15-21(20)32-6-2)24(23-17(4)28-34-26(23)31)22-16(3)27-29(25(22)30)19-10-8-7-9-11-19/h5,7-13,15,24,27-28H,1,6,14H2,2-4H3
InChIKeyBNANVKSFMGRZDZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.21
Rot. Bonds9

About 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one

4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one (PubChem CID 50887627) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one
PubChem CID50887627
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one
SMILESC=CCOc1ccc(C(c2c(C)[nH]oc2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC
InChIInChI=1S/C26H27N3O5/c1-5-14-33-20-13-12-18(15-21(20)32-6-2)24(23-17(4)28-34-26(23)31)22-16(3)27-29(25(22)30)19-10-8-7-9-11-19/h5,7-13,15,24,27-28H,1,6,14H2,2-4H3
InChIKeyBNANVKSFMGRZDZ-UHFFFAOYSA-N
XLogP4.21
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884711
4-[(3-chloro-4,5-diethoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886727
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 50888957
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3512369
4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 91962672
4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132563812
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50887389
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50888303
[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 4559759
4-[[3-ethoxy-4-(2-phenylethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 50887345
4-[[4-(dimethylamino)-3-nitrophenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50885626

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one?
The IUPAC name of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one (CID 50887627) is 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one?
The canonical SMILES for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one is C=CCOc1ccc(C(c2c(C)[nH]oc2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC.
What is the InChIKey of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one?
The InChIKey is BNANVKSFMGRZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-5-14-33-20-13-12-18(15-21(20)32-6-2)24(23-17(4)28-34-26(23)31)22-16(3)27-29(25(22)30)19-10-8-7-9-11-19/h5,7-13,15,24,27-28H,1,6,14H2,2-4H3.
What are the key properties of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one?
4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one has a molecular weight of 461.52 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 50887627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).