methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate

C18H20N2O4 — CID 7793052

IUPACmethyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)/C=C/c2c(C)nn(C)c2C)c1
InChIInChI=1S/C18H20N2O4/c1-12-16(13(2)20(3)19-12)8-9-17(21)24-11-14-6-5-7-15(10-14)18(22)23-4/h5-10H,11H2,1-4H3/b9-8+
InChIKeyDZSBEQOZMVDGOA-CMDGGOBGSA-N
MW328.37 g/mol
LogP2.58
Rot. Bonds5

About methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate

methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate (PubChem CID 7793052) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate
PubChem CID7793052
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)/C=C/c2c(C)nn(C)c2C)c1
InChIInChI=1S/C18H20N2O4/c1-12-16(13(2)20(3)19-12)8-9-17(21)24-11-14-6-5-7-15(10-14)18(22)23-4/h5-10H,11H2,1-4H3/b9-8+
InChIKeyDZSBEQOZMVDGOA-CMDGGOBGSA-N
XLogP2.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluoro-4-methoxyphenyl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792679
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 43040848
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(methoxymethyl)benzoate
CID 8923514
(3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 55634482
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792732
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792632
methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7757724
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 41496961
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792455
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate (CID 7793052) is methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate is COC(=O)c1cccc(COC(=O)/C=C/c2c(C)nn(C)c2C)c1.
What is the InChIKey of methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate?
The InChIKey is DZSBEQOZMVDGOA-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-16(13(2)20(3)19-12)8-9-17(21)24-11-14-6-5-7-15(10-14)18(22)23-4/h5-10H,11H2,1-4H3/b9-8+.
What are the key properties of methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate?
methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate is sourced from PubChem (CID 7793052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).