2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C17H17ClN2O4 — CID 72684849

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1cc(C)n(CCOC(=O)C=Cc2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C17H17ClN2O4/c1-11-7-12(2)20(19-11)5-6-22-16(21)4-3-13-8-14(18)17-15(9-13)23-10-24-17/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyOUHYLUPJGDLPRQ-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.14
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 72684849) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID72684849
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1cc(C)n(CCOC(=O)C=Cc2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C17H17ClN2O4/c1-11-7-12(2)20(19-11)5-6-22-16(21)4-3-13-8-14(18)17-15(9-13)23-10-24-17/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyOUHYLUPJGDLPRQ-UHFFFAOYSA-N
XLogP3.14
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-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

(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916
pyridin-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865634
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661079
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8661183
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 11930699
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660962
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8945706

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 72684849) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is Cc1cc(C)n(CCOC(=O)C=Cc2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is OUHYLUPJGDLPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-11-7-12(2)20(19-11)5-6-22-16(21)4-3-13-8-14(18)17-15(9-13)23-10-24-17/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 348.79 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 72684849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).