4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole

C11H19ClN2O2 — CID 51342214

IUPAC4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole
SMILESCCOC(Cn1nc(C)c(Cl)c1C)OCC
InChIInChI=1S/C11H19ClN2O2/c1-5-15-10(16-6-2)7-14-9(4)11(12)8(3)13-14/h10H,5-7H2,1-4H3
InChIKeyJFUPTSPWUBPIBH-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.55
Rot. Bonds6

About 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole

4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole (PubChem CID 51342214) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole
PubChem CID51342214
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Name4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole
SMILESCCOC(Cn1nc(C)c(Cl)c1C)OCC
InChIInChI=1S/C11H19ClN2O2/c1-5-15-10(16-6-2)7-14-9(4)11(12)8(3)13-14/h10H,5-7H2,1-4H3
InChIKeyJFUPTSPWUBPIBH-UHFFFAOYSA-N
XLogP2.55
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole (CID 51342214) is 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole is CCOC(Cn1nc(C)c(Cl)c1C)OCC.
What is the InChIKey of 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole?
The InChIKey is JFUPTSPWUBPIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2/c1-5-15-10(16-6-2)7-14-9(4)11(12)8(3)13-14/h10H,5-7H2,1-4H3.
What are the key properties of 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole?
4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole has a molecular weight of 246.74 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 51342214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).