3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

C17H22N2O3 — CID 55568167

IUPAC3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCCCOc2ccccc2)n1
InChIInChI=1S/C17H22N2O3/c1-14-13-15(2)19(18-14)10-9-17(20)22-12-6-11-21-16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyLDVLURRHZDKZPO-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.90
Rot. Bonds8

About 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55568167) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55568167
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCCCOc2ccccc2)n1
InChIInChI=1S/C17H22N2O3/c1-14-13-15(2)19(18-14)10-9-17(20)22-12-6-11-21-16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyLDVLURRHZDKZPO-UHFFFAOYSA-N
XLogP2.90
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.90
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-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154
2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562039
2-(3-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562156
5-methyl-2-(3-phenoxypropyl)pyrazol-3-amine
CID 63266275
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 119064710
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55547413
(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562950
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
[2-(carbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 30237813
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methylphenoxy)propanamide
CID 4795855
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55561936
2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449633

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55568167) is 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCCCOc2ccccc2)n1.
What is the InChIKey of 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is LDVLURRHZDKZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-14-13-15(2)19(18-14)10-9-17(20)22-12-6-11-21-16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 302.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55568167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).