1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole

C13H13ClN2 — CID 62489182

IUPAC1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole
SMILESClCc1ccc(-n2ccc(C3CC3)n2)cc1
InChIInChI=1S/C13H13ClN2/c14-9-10-1-5-12(6-2-10)16-8-7-13(15-16)11-3-4-11/h1-2,5-8,11H,3-4,9H2
InChIKeyZSQPNLVDHKOQSO-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.49
Rot. Bonds3

About 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole

1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole (PubChem CID 62489182) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole
PubChem CID62489182
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole
SMILESClCc1ccc(-n2ccc(C3CC3)n2)cc1
InChIInChI=1S/C13H13ClN2/c14-9-10-1-5-12(6-2-10)16-8-7-13(15-16)11-3-4-11/h1-2,5-8,11H,3-4,9H2
InChIKeyZSQPNLVDHKOQSO-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.49
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-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole (CID 62489182) is 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole is ClCc1ccc(-n2ccc(C3CC3)n2)cc1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole?
The InChIKey is ZSQPNLVDHKOQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c14-9-10-1-5-12(6-2-10)16-8-7-13(15-16)11-3-4-11/h1-2,5-8,11H,3-4,9H2.
What are the key properties of 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole?
1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole has a molecular weight of 232.71 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-3-cyclopropylpyrazole is sourced from PubChem (CID 62489182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).