5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole

C11H18N2O2 — CID 80743466

IUPAC5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C11H18N2O2/c1-3-14-11(15-4-2)10-7-9(12-13-10)8-5-6-8/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyIFCCHEQTXPJQRZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.36
Rot. Bonds6

About 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole

5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole (PubChem CID 80743466) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole
PubChem CID80743466
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C11H18N2O2/c1-3-14-11(15-4-2)10-7-9(12-13-10)8-5-6-8/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyIFCCHEQTXPJQRZ-UHFFFAOYSA-N
XLogP2.36
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.36
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-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole?
The IUPAC name of 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole (CID 80743466) is 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole.
What is the SMILES notation for 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole?
The canonical SMILES for 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole is CCOC(OCC)c1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole?
The InChIKey is IFCCHEQTXPJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-14-11(15-4-2)10-7-9(12-13-10)8-5-6-8/h7-8,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole?
5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole has a molecular weight of 210.28 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(diethoxymethyl)-1H-pyrazole is sourced from PubChem (CID 80743466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).