3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole

C14H14Cl2F2N2 — CID 43333706

IUPAC3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole
SMILESCC(C)(C)c1nn(-c2ccc(F)cc2F)c(Cl)c1CCl
InChIInChI=1S/C14H14Cl2F2N2/c1-14(2,3)12-9(7-15)13(16)20(19-12)11-5-4-8(17)6-10(11)18/h4-6H,7H2,1-3H3
InChIKeyXWIMBEWLFFEXES-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.84
Rot. Bonds2

About 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole

3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole (PubChem CID 43333706) has the molecular formula C14H14Cl2F2N2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole
PubChem CID43333706
Molecular FormulaC14H14Cl2F2N2
Molecular Weight319.18 g/mol
Exact Mass318.05
IUPAC Name3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole
SMILESCC(C)(C)c1nn(-c2ccc(F)cc2F)c(Cl)c1CCl
InChIInChI=1S/C14H14Cl2F2N2/c1-14(2,3)12-9(7-15)13(16)20(19-12)11-5-4-8(17)6-10(11)18/h4-6H,7H2,1-3H3
InChIKeyXWIMBEWLFFEXES-UHFFFAOYSA-N
XLogP4.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.84
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

5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole
CID 43156565
3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole
CID 79204459
1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole
CID 104508804
5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole
CID 63858394
5-chloro-4-(chloromethyl)-1-(2-fluorophenyl)-3-methylpyrazole
CID 43156592
5-chloro-1-(2,4-difluorophenyl)-3-propylpyrazole-4-carbaldehyde
CID 43145574
5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 55237711
4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 62875969
5-chloro-1-(2,4-difluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 87406541
5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole
CID 43333742
5-chloro-4-(chloromethyl)-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 43156610
1-(2,4-difluorophenyl)-5-methylpyrazol-3-amine
CID 42692484

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole (CID 43333706) is 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole is CC(C)(C)c1nn(-c2ccc(F)cc2F)c(Cl)c1CCl.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole?
The InChIKey is XWIMBEWLFFEXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F2N2/c1-14(2,3)12-9(7-15)13(16)20(19-12)11-5-4-8(17)6-10(11)18/h4-6H,7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole?
3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole has a molecular weight of 319.18 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole is sourced from PubChem (CID 43333706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).