5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole

C14H16F2N2O2 — CID 68684839

IUPAC5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(-c2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C14H16F2N2O2/c1-3-19-14(20-4-2)13-8-12(17-18-13)9-5-10(15)7-11(16)6-9/h5-8,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyTUYTXUYMWHBRQH-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.43
Rot. Bonds6

About 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole

5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole (PubChem CID 68684839) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole
PubChem CID68684839
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(-c2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C14H16F2N2O2/c1-3-19-14(20-4-2)13-8-12(17-18-13)9-5-10(15)7-11(16)6-9/h5-8,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyTUYTXUYMWHBRQH-UHFFFAOYSA-N
XLogP3.43
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.43
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-(3,5-difluorophenyl)-1H-pyrazole?
The IUPAC name of 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole (CID 68684839) is 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole?
The canonical SMILES for 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole is CCOC(OCC)c1cc(-c2cc(F)cc(F)c2)n[nH]1.
What is the InChIKey of 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole?
The InChIKey is TUYTXUYMWHBRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c1-3-19-14(20-4-2)13-8-12(17-18-13)9-5-10(15)7-11(16)6-9/h5-8,14H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole?
5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole has a molecular weight of 282.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole is sourced from PubChem (CID 68684839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).