2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

C17H22N2O3 — CID 55562154

IUPAC2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cccc(OCCOC(=O)CCn2nc(C)cc2C)c1
InChIInChI=1S/C17H22N2O3/c1-13-5-4-6-16(11-13)21-9-10-22-17(20)7-8-19-15(3)12-14(2)18-19/h4-6,11-12H,7-10H2,1-3H3
InChIKeyVSCQXAYLUDNITR-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.82
Rot. Bonds7

About 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55562154) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55562154
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cccc(OCCOC(=O)CCn2nc(C)cc2C)c1
InChIInChI=1S/C17H22N2O3/c1-13-5-4-6-16(11-13)21-9-10-22-17(20)7-8-19-15(3)12-14(2)18-19/h4-6,11-12H,7-10H2,1-3H3
InChIKeyVSCQXAYLUDNITR-UHFFFAOYSA-N
XLogP2.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562156
3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55568167
2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562039
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methylphenoxy)propanamide
CID 4795855
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449633
1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one
CID 94281917
5-methyl-2-[2-(3-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301521
5-methyl-1-[4-(3-methylphenoxy)butyl]pyrazol-3-amine
CID 51000041
(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562950
2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate
CID 55307618
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506736

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55562154) is 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cccc(OCCOC(=O)CCn2nc(C)cc2C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is VSCQXAYLUDNITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13-5-4-6-16(11-13)21-9-10-22-17(20)7-8-19-15(3)12-14(2)18-19/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 302.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55562154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).