4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole

C13H14Cl2N2 — CID 66436399

IUPAC4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole
SMILESCC(C)c1c(CCl)cnn1-c1ccccc1Cl
InChIInChI=1S/C13H14Cl2N2/c1-9(2)13-10(7-14)8-16-17(13)12-6-4-3-5-11(12)15/h3-6,8-9H,7H2,1-2H3
InChIKeyBAAPYPFFDFLIBM-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.39
Rot. Bonds3

About 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole

4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole (PubChem CID 66436399) has the molecular formula C13H14Cl2N2 and a molecular weight of 269.18 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole
PubChem CID66436399
Molecular FormulaC13H14Cl2N2
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole
SMILESCC(C)c1c(CCl)cnn1-c1ccccc1Cl
InChIInChI=1S/C13H14Cl2N2/c1-9(2)13-10(7-14)8-16-17(13)12-6-4-3-5-11(12)15/h3-6,8-9H,7H2,1-2H3
InChIKeyBAAPYPFFDFLIBM-UHFFFAOYSA-N
XLogP4.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole 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-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole (CID 66436399) is 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole is CC(C)c1c(CCl)cnn1-c1ccccc1Cl.
What is the InChIKey of 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole?
The InChIKey is BAAPYPFFDFLIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2/c1-9(2)13-10(7-14)8-16-17(13)12-6-4-3-5-11(12)15/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole?
4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole has a molecular weight of 269.18 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole is sourced from PubChem (CID 66436399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).