3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole

C13H13ClN2 — CID 14576151

IUPAC3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESClCc1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C13H13ClN2/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyJZQCNZOQBXKTDJ-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.10
Rot. Bonds2

About 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole

3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole (PubChem CID 14576151) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
PubChem CID14576151
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESClCc1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C13H13ClN2/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyJZQCNZOQBXKTDJ-UHFFFAOYSA-N
XLogP3.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.10
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 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The IUPAC name of 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole (CID 14576151) is 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole.
What is the SMILES notation for 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The canonical SMILES for 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole is ClCc1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The InChIKey is JZQCNZOQBXKTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole has a molecular weight of 232.71 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole is sourced from PubChem (CID 14576151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).