ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate

C21H38N2O2 — CID 167093864

IUPACethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate
SMILESCCCCCCC(CCCCCC)c1cnn(CCC(=O)OCC)c1
InChIInChI=1S/C21H38N2O2/c1-4-7-9-11-13-19(14-12-10-8-5-2)20-17-22-23(18-20)16-15-21(24)25-6-3/h17-19H,4-16H2,1-3H3
InChIKeyAYNWJYLWLOOYTD-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.86
Rot. Bonds15

About ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate

ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate (PubChem CID 167093864) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate
PubChem CID167093864
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Nameethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate
SMILESCCCCCCC(CCCCCC)c1cnn(CCC(=O)OCC)c1
InChIInChI=1S/C21H38N2O2/c1-4-7-9-11-13-19(14-12-10-8-5-2)20-17-22-23(18-20)16-15-21(24)25-6-3/h17-19H,4-16H2,1-3H3
InChIKeyAYNWJYLWLOOYTD-UHFFFAOYSA-N
XLogP5.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-hydroxy-4-(1-propylpyrazol-4-yl)butanoate
CID 103572850
ethyl 3-(4-ethynylpyrazol-1-yl)propanoate
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ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate
CID 103572842
1-(1-ethylpyrazol-4-yl)dodecan-1-ol
CID 115778864
ethyl 6-pentylpentadecanoate
CID 86165388
methyl 4-amino-3-(1-propylpyrazol-4-yl)butanoate
CID 103573475
N,N-dimethyl-2-(4-octan-2-ylpyrazol-1-yl)acetamide
CID 130194957
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl 9,10-dimethylhexadecanoate
CID 71392798
ethyl 5-hydroxyhexadecanoate
CID 171612820

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate (CID 167093864) is ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate is CCCCCCC(CCCCCC)c1cnn(CCC(=O)OCC)c1.
What is the InChIKey of ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate?
The InChIKey is AYNWJYLWLOOYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-4-7-9-11-13-19(14-12-10-8-5-2)20-17-22-23(18-20)16-15-21(24)25-6-3/h17-19H,4-16H2,1-3H3.
What are the key properties of ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate?
ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate has a molecular weight of 350.55 g/mol, XLogP of 5.86, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tridecan-7-ylpyrazol-1-yl)propanoate is sourced from PubChem (CID 167093864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).