5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole

C17H22Cl2N2 — CID 79446601

IUPAC5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CCl)(CCl)c1ccc(C)cc1
InChIInChI=1S/C17H22Cl2N2/c1-4-21-16(9-14(3)20-21)10-17(11-18,12-19)15-7-5-13(2)6-8-15/h5-9H,4,10-12H2,1-3H3
InChIKeyFUFFROXOOSJNFK-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.48
Rot. Bonds6

About 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole

5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole (PubChem CID 79446601) has the molecular formula C17H22Cl2N2 and a molecular weight of 325.28 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
PubChem CID79446601
Molecular FormulaC17H22Cl2N2
Molecular Weight325.28 g/mol
Exact Mass324.12
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CCl)(CCl)c1ccc(C)cc1
InChIInChI=1S/C17H22Cl2N2/c1-4-21-16(9-14(3)20-21)10-17(11-18,12-19)15-7-5-13(2)6-8-15/h5-9H,4,10-12H2,1-3H3
InChIKeyFUFFROXOOSJNFK-UHFFFAOYSA-N
XLogP4.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.48
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-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole (CID 79446601) is 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CC(CCl)(CCl)c1ccc(C)cc1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole?
The InChIKey is FUFFROXOOSJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2/c1-4-21-16(9-14(3)20-21)10-17(11-18,12-19)15-7-5-13(2)6-8-15/h5-9H,4,10-12H2,1-3H3.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole?
5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole has a molecular weight of 325.28 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 79446601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).