2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

C16H19ClN2O3 — CID 55562039

IUPAC2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O3/c1-12-11-13(2)19(18-12)8-7-16(20)22-10-9-21-15-5-3-14(17)4-6-15/h3-6,11H,7-10H2,1-2H3
InChIKeyBPIQSBUVRPMIIR-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.17
Rot. Bonds7

About 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55562039) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55562039
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O3/c1-12-11-13(2)19(18-12)8-7-16(20)22-10-9-21-15-5-3-14(17)4-6-15/h3-6,11H,7-10H2,1-2H3
InChIKeyBPIQSBUVRPMIIR-UHFFFAOYSA-N
XLogP3.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.17
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
2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154
3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55568167
(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562950
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
CID 86902399
[2-(carbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 30237813
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 71937984
2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449633
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308087
3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55568503
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55562039) is 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCCOc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is BPIQSBUVRPMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-12-11-13(2)19(18-12)8-7-16(20)22-10-9-21-15-5-3-14(17)4-6-15/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 322.79 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55562039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).