1-benzyl-3-(chloromethyl)pyrazole

C11H11ClN2 — CID 91799055

IUPAC1-benzyl-3-(chloromethyl)pyrazole
SMILESClCc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C11H11ClN2/c12-8-11-6-7-14(13-11)9-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKRXRSWGHLHCORV-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.67
Rot. Bonds3

About 1-benzyl-3-(chloromethyl)pyrazole

1-benzyl-3-(chloromethyl)pyrazole (PubChem CID 91799055) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 1-benzyl-3-(chloromethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-3-(chloromethyl)pyrazole
PubChem CID91799055
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name1-benzyl-3-(chloromethyl)pyrazole
SMILESClCc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C11H11ClN2/c12-8-11-6-7-14(13-11)9-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKRXRSWGHLHCORV-UHFFFAOYSA-N
XLogP2.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.67
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 1-benzyl-3-(chloromethyl)pyrazole?
The IUPAC name of 1-benzyl-3-(chloromethyl)pyrazole (CID 91799055) is 1-benzyl-3-(chloromethyl)pyrazole.
What is the SMILES notation for 1-benzyl-3-(chloromethyl)pyrazole?
The canonical SMILES for 1-benzyl-3-(chloromethyl)pyrazole is ClCc1ccn(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-(chloromethyl)pyrazole?
The InChIKey is KRXRSWGHLHCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-8-11-6-7-14(13-11)9-10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 1-benzyl-3-(chloromethyl)pyrazole?
1-benzyl-3-(chloromethyl)pyrazole has a molecular weight of 206.68 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(chloromethyl)pyrazole is sourced from PubChem (CID 91799055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).