4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole

C16H19Cl3N2 — CID 79446784

IUPAC4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole
SMILESCc1ccc(C(CCl)(CCl)Cc2c(Cl)c(C)nn2C)cc1
InChIInChI=1S/C16H19Cl3N2/c1-11-4-6-13(7-5-11)16(9-17,10-18)8-14-15(19)12(2)20-21(14)3/h4-7H,8-10H2,1-3H3
InChIKeySLWRWEYKGUXTTK-UHFFFAOYSA-N
MW345.70 g/mol
LogP4.65
Rot. Bonds5

About 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole

4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole (PubChem CID 79446784) has the molecular formula C16H19Cl3N2 and a molecular weight of 345.70 g/mol. Its IUPAC name is 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole
PubChem CID79446784
Molecular FormulaC16H19Cl3N2
Molecular Weight345.70 g/mol
Exact Mass344.06
IUPAC Name4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole
SMILESCc1ccc(C(CCl)(CCl)Cc2c(Cl)c(C)nn2C)cc1
InChIInChI=1S/C16H19Cl3N2/c1-11-4-6-13(7-5-11)16(9-17,10-18)8-14-15(19)12(2)20-21(14)3/h4-7H,8-10H2,1-3H3
InChIKeySLWRWEYKGUXTTK-UHFFFAOYSA-N
XLogP4.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 54.65
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-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole (CID 79446784) is 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole is Cc1ccc(C(CCl)(CCl)Cc2c(Cl)c(C)nn2C)cc1.
What is the InChIKey of 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole?
The InChIKey is SLWRWEYKGUXTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N2/c1-11-4-6-13(7-5-11)16(9-17,10-18)8-14-15(19)12(2)20-21(14)3/h4-7H,8-10H2,1-3H3.
What are the key properties of 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole?
4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole has a molecular weight of 345.70 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 79446784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).