4-(chloromethyl)-1,3-diphenylpyrazole

C16H13ClN2 — CID 2333908

IUPAC4-(chloromethyl)-1,3-diphenylpyrazole
SMILESClCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H13ClN2/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11H2
InChIKeyKIJMYHFMHWASDT-UHFFFAOYSA-N
MW268.75 g/mol
LogP4.28
Rot. Bonds3

About 4-(chloromethyl)-1,3-diphenylpyrazole

4-(chloromethyl)-1,3-diphenylpyrazole (PubChem CID 2333908) has the molecular formula C16H13ClN2 and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-(chloromethyl)-1,3-diphenylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1,3-diphenylpyrazole
PubChem CID2333908
Molecular FormulaC16H13ClN2
Molecular Weight268.75 g/mol
Exact Mass268.08
IUPAC Name4-(chloromethyl)-1,3-diphenylpyrazole
SMILESClCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H13ClN2/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11H2
InChIKeyKIJMYHFMHWASDT-UHFFFAOYSA-N
XLogP4.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,3-diphenylpyrazole?
The IUPAC name of 4-(chloromethyl)-1,3-diphenylpyrazole (CID 2333908) is 4-(chloromethyl)-1,3-diphenylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1,3-diphenylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1,3-diphenylpyrazole is ClCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 4-(chloromethyl)-1,3-diphenylpyrazole?
The InChIKey is KIJMYHFMHWASDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11H2.
What are the key properties of 4-(chloromethyl)-1,3-diphenylpyrazole?
4-(chloromethyl)-1,3-diphenylpyrazole has a molecular weight of 268.75 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,3-diphenylpyrazole is sourced from PubChem (CID 2333908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).