[(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate

C19H26N2O4 — CID 95291315

IUPAC[(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate
SMILESCCOCCCC(=O)O[C@H](c1ccc(OC)cc1)[C@@H](C)n1cccn1
InChIInChI=1S/C19H26N2O4/c1-4-24-14-5-7-18(22)25-19(15(2)21-13-6-12-20-21)16-8-10-17(23-3)11-9-16/h6,8-13,15,19H,4-5,7,14H2,1-3H3/t15-,19+/m1/s1
InChIKeyQPXRTBFMMFEOFS-BEFAXECRSA-N
MW346.43 g/mol
LogP3.55
Rot. Bonds10

About [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate

[(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate (PubChem CID 95291315) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate.

Molecular Properties

Compound Name[(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate
PubChem CID95291315
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate
SMILESCCOCCCC(=O)O[C@H](c1ccc(OC)cc1)[C@@H](C)n1cccn1
InChIInChI=1S/C19H26N2O4/c1-4-24-14-5-7-18(22)25-19(15(2)21-13-6-12-20-21)16-8-10-17(23-3)11-9-16/h6,8-13,15,19H,4-5,7,14H2,1-3H3/t15-,19+/m1/s1
InChIKeyQPXRTBFMMFEOFS-BEFAXECRSA-N
XLogP3.55
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate?
The IUPAC name of [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate (CID 95291315) is [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate.
What is the SMILES notation for [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate?
The canonical SMILES for [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate is CCOCCCC(=O)O[C@H](c1ccc(OC)cc1)[C@@H](C)n1cccn1.
What is the InChIKey of [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate?
The InChIKey is QPXRTBFMMFEOFS-BEFAXECRSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-24-14-5-7-18(22)25-19(15(2)21-13-6-12-20-21)16-8-10-17(23-3)11-9-16/h6,8-13,15,19H,4-5,7,14H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate?
[(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate has a molecular weight of 346.43 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(4-methoxyphenyl)-2-pyrazol-1-ylpropyl] 4-ethoxybutanoate is sourced from PubChem (CID 95291315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).