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

C7H11ClN2O2 — CID 53418450

IUPAC5-chloro-1-(2,2-dimethoxyethyl)pyrazole
SMILESCOC(Cn1nccc1Cl)OC
InChIInChI=1S/C7H11ClN2O2/c1-11-7(12-2)5-10-6(8)3-4-9-10/h3-4,7H,5H2,1-2H3
InChIKeyJZYUEBRBOACZRO-UHFFFAOYSA-N
MW190.63 g/mol
LogP1.16
Rot. Bonds4

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

5-chloro-1-(2,2-dimethoxyethyl)pyrazole (PubChem CID 53418450) has the molecular formula C7H11ClN2O2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 5-chloro-1-(2,2-dimethoxyethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-(2,2-dimethoxyethyl)pyrazole
PubChem CID53418450
Molecular FormulaC7H11ClN2O2
Molecular Weight190.63 g/mol
Exact Mass190.05
IUPAC Name5-chloro-1-(2,2-dimethoxyethyl)pyrazole
SMILESCOC(Cn1nccc1Cl)OC
InChIInChI=1S/C7H11ClN2O2/c1-11-7(12-2)5-10-6(8)3-4-9-10/h3-4,7H,5H2,1-2H3
InChIKeyJZYUEBRBOACZRO-UHFFFAOYSA-N
XLogP1.16
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-1-(2,2-dimethoxyethyl)pyrazole?
The IUPAC name of 5-chloro-1-(2,2-dimethoxyethyl)pyrazole (CID 53418450) is 5-chloro-1-(2,2-dimethoxyethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-(2,2-dimethoxyethyl)pyrazole?
The canonical SMILES for 5-chloro-1-(2,2-dimethoxyethyl)pyrazole is COC(Cn1nccc1Cl)OC.
What is the InChIKey of 5-chloro-1-(2,2-dimethoxyethyl)pyrazole?
The InChIKey is JZYUEBRBOACZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2/c1-11-7(12-2)5-10-6(8)3-4-9-10/h3-4,7H,5H2,1-2H3.
What are the key properties of 5-chloro-1-(2,2-dimethoxyethyl)pyrazole?
5-chloro-1-(2,2-dimethoxyethyl)pyrazole has a molecular weight of 190.63 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,2-dimethoxyethyl)pyrazole is sourced from PubChem (CID 53418450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).