4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole

C14H15Cl3N2 — CID 79453666

IUPAC4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
SMILESCn1cc(CC(CCl)(CCl)c2cccc(Cl)c2)cn1
InChIInChI=1S/C14H15Cl3N2/c1-19-8-11(7-18-19)6-14(9-15,10-16)12-3-2-4-13(17)5-12/h2-5,7-8H,6,9-10H2,1H3
InChIKeyUQSIRHSNKRKXDV-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.03
Rot. Bonds5

About 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole

4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole (PubChem CID 79453666) has the molecular formula C14H15Cl3N2 and a molecular weight of 317.65 g/mol. Its IUPAC name is 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
PubChem CID79453666
Molecular FormulaC14H15Cl3N2
Molecular Weight317.65 g/mol
Exact Mass316.03
IUPAC Name4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
SMILESCn1cc(CC(CCl)(CCl)c2cccc(Cl)c2)cn1
InChIInChI=1S/C14H15Cl3N2/c1-19-8-11(7-18-19)6-14(9-15,10-16)12-3-2-4-13(17)5-12/h2-5,7-8H,6,9-10H2,1H3
InChIKeyUQSIRHSNKRKXDV-UHFFFAOYSA-N
XLogP4.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.03
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-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole
CID 79454018
4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
CID 79455421
4-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 66050323
1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene
CID 79453495
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole
CID 114532828
3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 82881876
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
4-[2-[3-(3-chlorophenyl)azetidin-3-yl]ethyl]-1-methylpyrazole
CID 103019208
1-(3-chlorophenoxy)-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 105082685
1-(1-methylpyrazol-4-yl)-2-phenylpentan-2-ol
CID 62127136
N-(3-chlorophenyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62558742
1-(3-chlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 110457904

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole?
The IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole (CID 79453666) is 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole is Cn1cc(CC(CCl)(CCl)c2cccc(Cl)c2)cn1.
What is the InChIKey of 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole?
The InChIKey is UQSIRHSNKRKXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2/c1-19-8-11(7-18-19)6-14(9-15,10-16)12-3-2-4-13(17)5-12/h2-5,7-8H,6,9-10H2,1H3.
What are the key properties of 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole?
4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole has a molecular weight of 317.65 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole is sourced from PubChem (CID 79453666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).