2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C23H24N2O3 — CID 71953038

IUPAC2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccc(OCCOC(=O)C=Cc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H24N2O3/c1-17-9-11-21(12-10-17)27-15-16-28-23(26)14-13-22-18(2)24-25(19(22)3)20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3
InChIKeyBXXRKSPXWMEGRW-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.43
Rot. Bonds7

About 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 71953038) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID71953038
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccc(OCCOC(=O)C=Cc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H24N2O3/c1-17-9-11-21(12-10-17)27-15-16-28-23(26)14-13-22-18(2)24-25(19(22)3)20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3
InChIKeyBXXRKSPXWMEGRW-UHFFFAOYSA-N
XLogP4.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316187
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913259
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 166209968
2-phenoxyethyl 3-(4-methylphenyl)prop-2-enoate
CID 4980924
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2403871
[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 40629704
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2493514

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 71953038) is 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1ccc(OCCOC(=O)C=Cc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is BXXRKSPXWMEGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-17-9-11-21(12-10-17)27-15-16-28-23(26)14-13-22-18(2)24-25(19(22)3)20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 376.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 71953038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).