5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole

C17H22BrClN2 — CID 66048070

IUPAC5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CC)(CBr)c1ccccc1
InChIInChI=1S/C17H22BrClN2/c1-4-17(12-18,14-9-7-6-8-10-14)11-15-16(19)13(3)20-21(15)5-2/h6-10H,4-5,11-12H2,1-3H3
InChIKeyVDCOVYOUBTWKDO-UHFFFAOYSA-N
MW369.73 g/mol
LogP5.15
Rot. Bonds6

About 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole

5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 66048070) has the molecular formula C17H22BrClN2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID66048070
Molecular FormulaC17H22BrClN2
Molecular Weight369.73 g/mol
Exact Mass368.07
IUPAC Name5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CC)(CBr)c1ccccc1
InChIInChI=1S/C17H22BrClN2/c1-4-17(12-18,14-9-7-6-8-10-14)11-15-16(19)13(3)20-21(15)5-2/h6-10H,4-5,11-12H2,1-3H3
InChIKeyVDCOVYOUBTWKDO-UHFFFAOYSA-N
XLogP5.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.73
LogP ≤ 55.15
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 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole (CID 66048070) is 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(CC)(CBr)c1ccccc1.
What is the InChIKey of 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is VDCOVYOUBTWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClN2/c1-4-17(12-18,14-9-7-6-8-10-14)11-15-16(19)13(3)20-21(15)5-2/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole?
5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 369.73 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66048070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).