5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole

C15H20N2O2 — CID 81174363

IUPAC5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C15H20N2O2/c1-4-18-15(19-5-2)14-10-13(16-17-14)12-8-6-11(3)7-9-12/h6-10,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyRVDHWVIKXDAFPS-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.46
Rot. Bonds6

About 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole

5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole (PubChem CID 81174363) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole
PubChem CID81174363
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C15H20N2O2/c1-4-18-15(19-5-2)14-10-13(16-17-14)12-8-6-11(3)7-9-12/h6-10,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyRVDHWVIKXDAFPS-UHFFFAOYSA-N
XLogP3.46
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole?
The IUPAC name of 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole (CID 81174363) is 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole?
The canonical SMILES for 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole is CCOC(OCC)c1cc(-c2ccc(C)cc2)n[nH]1.
What is the InChIKey of 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole?
The InChIKey is RVDHWVIKXDAFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-18-15(19-5-2)14-10-13(16-17-14)12-8-6-11(3)7-9-12/h6-10,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole?
5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole has a molecular weight of 260.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole is sourced from PubChem (CID 81174363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).