5-(2,2-dimethoxyethyl)-1H-pyrazole

C7H12N2O2 — CID 118703153

IUPAC5-(2,2-dimethoxyethyl)-1H-pyrazole
SMILESCOC(Cc1ccn[nH]1)OC
InChIInChI=1S/C7H12N2O2/c1-10-7(11-2)5-6-3-4-8-9-6/h3-4,7H,5H2,1-2H3,(H,8,9)
InChIKeyULNMEAJFRFWPRX-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.57
Rot. Bonds4

About 5-(2,2-dimethoxyethyl)-1H-pyrazole

5-(2,2-dimethoxyethyl)-1H-pyrazole (PubChem CID 118703153) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 5-(2,2-dimethoxyethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(2,2-dimethoxyethyl)-1H-pyrazole
PubChem CID118703153
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name5-(2,2-dimethoxyethyl)-1H-pyrazole
SMILESCOC(Cc1ccn[nH]1)OC
InChIInChI=1S/C7H12N2O2/c1-10-7(11-2)5-6-3-4-8-9-6/h3-4,7H,5H2,1-2H3,(H,8,9)
InChIKeyULNMEAJFRFWPRX-UHFFFAOYSA-N
XLogP0.57
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.57
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-(2,2-dimethoxyethyl)-1H-pyrazole?
The IUPAC name of 5-(2,2-dimethoxyethyl)-1H-pyrazole (CID 118703153) is 5-(2,2-dimethoxyethyl)-1H-pyrazole.
What is the SMILES notation for 5-(2,2-dimethoxyethyl)-1H-pyrazole?
The canonical SMILES for 5-(2,2-dimethoxyethyl)-1H-pyrazole is COC(Cc1ccn[nH]1)OC.
What is the InChIKey of 5-(2,2-dimethoxyethyl)-1H-pyrazole?
The InChIKey is ULNMEAJFRFWPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-10-7(11-2)5-6-3-4-8-9-6/h3-4,7H,5H2,1-2H3,(H,8,9).
What are the key properties of 5-(2,2-dimethoxyethyl)-1H-pyrazole?
5-(2,2-dimethoxyethyl)-1H-pyrazole has a molecular weight of 156.18 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethoxyethyl)-1H-pyrazole is sourced from PubChem (CID 118703153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).