4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole

C13H15ClN2 — CID 62729657

IUPAC4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole
SMILESCC(Cl)c1cnn(CCc2ccccc2)c1
InChIInChI=1S/C13H15ClN2/c1-11(14)13-9-15-16(10-13)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3
InChIKeyJYVAOLMKFXLHRL-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.43
Rot. Bonds4

About 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole

4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole (PubChem CID 62729657) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole
PubChem CID62729657
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole
SMILESCC(Cl)c1cnn(CCc2ccccc2)c1
InChIInChI=1S/C13H15ClN2/c1-11(14)13-9-15-16(10-13)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3
InChIKeyJYVAOLMKFXLHRL-UHFFFAOYSA-N
XLogP3.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole
CID 62732024
1-[1-(2-phenylethyl)pyrazol-4-yl]ethanol
CID 62731819
1-[1-(2-phenylethyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62731623
N-[1-(2-phenylethyl)pyrazol-4-yl]propane-2-sulfonamide
CID 95744737
4-(1-chloroethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole
CID 112591702
4-(difluoromethyl)-1-[2-(3-methylphenyl)ethyl]pyrazole
CID 167892385
2-(1-benzylpyrazol-4-yl)-3-methylbutan-1-amine
CID 83899641
(2S)-N-[2-(4-methylpyrazol-1-yl)ethyl]-4-phenylbutan-2-amine
CID 95607721
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
CID 55111052
4-[1-(2-phenylethyl)pyrazol-4-yl]piperidine
CID 122240912
4-(3-iodophenyl)-1-(2-phenylethyl)pyrazole
CID 79787501
1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol
CID 139343471

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole (CID 62729657) is 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole is CC(Cl)c1cnn(CCc2ccccc2)c1.
What is the InChIKey of 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole?
The InChIKey is JYVAOLMKFXLHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-11(14)13-9-15-16(10-13)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole?
4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole has a molecular weight of 234.73 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole is sourced from PubChem (CID 62729657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).