methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C22H21ClN2O4 — CID 45380417

IUPACmethyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+
InChIKeyURXNNPCNKVAQRA-XMHGGMMESA-N
MW412.87 g/mol
LogP4.48
Rot. Bonds7

About methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 45380417) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID45380417
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Namemethyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+
InChIKeyURXNNPCNKVAQRA-XMHGGMMESA-N
XLogP4.48
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate 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

methyl (E)-2-[2-[[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930432
methyl (E)-3-methoxy-2-[2-[[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258788
methyl (E)-3-methoxy-2-[2-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258789
methyl (E)-3-methoxy-2-[2-[[1-methyl-3-(2-phenylmethoxyphenyl)pyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258790
[2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate
CID 45258889
methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930421
methyl (E)-2-[2-[[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930431
methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 135930433
Ethyl 5-(4-chlorobenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991387
2-[1-[[4-[(4-Chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071740
methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 11545539
methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 11574926

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 45380417) is methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is URXNNPCNKVAQRA-XMHGGMMESA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+.
What are the key properties of methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 412.87 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 45380417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).