4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole

C14H17ClN2 — CID 62732024

IUPAC4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole
SMILESCC(Cl)c1cnn(CCCc2ccccc2)c1
InChIInChI=1S/C14H17ClN2/c1-12(15)14-10-16-17(11-14)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyIJLYCPRSOARAOM-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.82
Rot. Bonds5

About 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole

4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole (PubChem CID 62732024) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole
PubChem CID62732024
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole
SMILESCC(Cl)c1cnn(CCCc2ccccc2)c1
InChIInChI=1S/C14H17ClN2/c1-12(15)14-10-16-17(11-14)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyIJLYCPRSOARAOM-UHFFFAOYSA-N
XLogP3.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.82
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-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole (CID 62732024) is 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole is CC(Cl)c1cnn(CCCc2ccccc2)c1.
What is the InChIKey of 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole?
The InChIKey is IJLYCPRSOARAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-12(15)14-10-16-17(11-14)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole?
4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole has a molecular weight of 248.76 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole is sourced from PubChem (CID 62732024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).