5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole

C13H12Cl2F2N2 — CID 43156565

IUPAC5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(-c2ccc(F)cc2F)c(Cl)c1CCl
InChIInChI=1S/C13H12Cl2F2N2/c1-7(2)12-9(6-14)13(15)19(18-12)11-4-3-8(16)5-10(11)17/h3-5,7H,6H2,1-2H3
InChIKeyBFWAJNWHFUJUST-UHFFFAOYSA-N
MW305.16 g/mol
LogP4.67
Rot. Bonds3

About 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole

5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole (PubChem CID 43156565) has the molecular formula C13H12Cl2F2N2 and a molecular weight of 305.16 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole
PubChem CID43156565
Molecular FormulaC13H12Cl2F2N2
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(-c2ccc(F)cc2F)c(Cl)c1CCl
InChIInChI=1S/C13H12Cl2F2N2/c1-7(2)12-9(6-14)13(15)19(18-12)11-4-3-8(16)5-10(11)17/h3-5,7H,6H2,1-2H3
InChIKeyBFWAJNWHFUJUST-UHFFFAOYSA-N
XLogP4.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 54.67
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

3-tert-butyl-5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)pyrazole
CID 43333706
[5-chloro-1-(2-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]methanol
CID 43333643
5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole
CID 63858394
4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine
CID 79822652
5-chloro-4-(chloromethyl)-1-(2-fluorophenyl)-3-methylpyrazole
CID 43156592
2-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrazine
CID 81041895
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
N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
CID 66439849
5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328191
[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanol
CID 66436355
5-chloro-1-(2,4-difluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 87406541

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole (CID 43156565) is 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole is CC(C)c1nn(-c2ccc(F)cc2F)c(Cl)c1CCl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole?
The InChIKey is BFWAJNWHFUJUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F2N2/c1-7(2)12-9(6-14)13(15)19(18-12)11-4-3-8(16)5-10(11)17/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole?
5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole has a molecular weight of 305.16 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazole is sourced from PubChem (CID 43156565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).