4-(2-chloroethyl)-1,3,5-trimethylpyrazole

C8H13ClN2 — CID 23005969

IUPAC4-(2-chloroethyl)-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1CCCl
InChIInChI=1S/C8H13ClN2/c1-6-8(4-5-9)7(2)11(3)10-6/h4-5H2,1-3H3
InChIKeyNQZGXXBRNUEZES-UHFFFAOYSA-N
MW172.66 g/mol
LogP1.82
Rot. Bonds2

About 4-(2-chloroethyl)-1,3,5-trimethylpyrazole

4-(2-chloroethyl)-1,3,5-trimethylpyrazole (PubChem CID 23005969) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1,3,5-trimethylpyrazole
PubChem CID23005969
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name4-(2-chloroethyl)-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1CCCl
InChIInChI=1S/C8H13ClN2/c1-6-8(4-5-9)7(2)11(3)10-6/h4-5H2,1-3H3
InChIKeyNQZGXXBRNUEZES-UHFFFAOYSA-N
XLogP1.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(2-chloroethyl)-1,3,5-trimethylpyrazole 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-(2-chloroethyl)-1,3,5-trimethylpyrazole?
The IUPAC name of 4-(2-chloroethyl)-1,3,5-trimethylpyrazole (CID 23005969) is 4-(2-chloroethyl)-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-(2-chloroethyl)-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-(2-chloroethyl)-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1CCCl.
What is the InChIKey of 4-(2-chloroethyl)-1,3,5-trimethylpyrazole?
The InChIKey is NQZGXXBRNUEZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-6-8(4-5-9)7(2)11(3)10-6/h4-5H2,1-3H3.
What are the key properties of 4-(2-chloroethyl)-1,3,5-trimethylpyrazole?
4-(2-chloroethyl)-1,3,5-trimethylpyrazole has a molecular weight of 172.66 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1,3,5-trimethylpyrazole is sourced from PubChem (CID 23005969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).