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

C12H11Cl3N2 — CID 114846877

IUPAC4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(Cl)cc2CCl)c(C)c1Cl
InChIInChI=1S/C12H11Cl3N2/c1-7-12(15)8(2)17(16-7)11-4-3-10(14)5-9(11)6-13/h3-5H,6H2,1-2H3
InChIKeyWNPSTEXCBCEUQM-UHFFFAOYSA-N
MW289.59 g/mol
LogP4.53
Rot. Bonds2

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

4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole (PubChem CID 114846877) has the molecular formula C12H11Cl3N2 and a molecular weight of 289.59 g/mol. Its IUPAC name is 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
PubChem CID114846877
Molecular FormulaC12H11Cl3N2
Molecular Weight289.59 g/mol
Exact Mass288.00
IUPAC Name4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(Cl)cc2CCl)c(C)c1Cl
InChIInChI=1S/C12H11Cl3N2/c1-7-12(15)8(2)17(16-7)11-4-3-10(14)5-9(11)6-13/h3-5H,6H2,1-2H3
InChIKeyWNPSTEXCBCEUQM-UHFFFAOYSA-N
XLogP4.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 54.53
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-chloro-1-(5-chloro-2-methylphenyl)-3,5-dimethylpyrazole
CID 82088582
5-chloro-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 114844627
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-methylphenyl]ethanamine
CID 114057518
4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
CID 114846880
4-chloro-1-[4-(chloromethyl)-3-methylphenyl]-3,5-dimethylpyrazole
CID 55038842
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
CID 63816940
[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
CID 19627381
[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]methanamine
CID 62130850
1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine
CID 114862477
N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63071540
(1S)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine
CID 78937665
1-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 84760315

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole (CID 114846877) is 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole is Cc1nn(-c2ccc(Cl)cc2CCl)c(C)c1Cl.
What is the InChIKey of 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole?
The InChIKey is WNPSTEXCBCEUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2/c1-7-12(15)8(2)17(16-7)11-4-3-10(14)5-9(11)6-13/h3-5H,6H2,1-2H3.
What are the key properties of 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole?
4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole has a molecular weight of 289.59 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 114846877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).