5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole

C17H12Cl2F2N2O2S — CID 19355987

IUPAC5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)Cl)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12Cl2F2N2O2S/c1-26(24,25)13-8-4-11(5-9-13)15-14(10-2-6-12(18)7-3-10)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyMONXLOJMMAQTMQ-UHFFFAOYSA-N
MW417.26 g/mol
LogP5.09
Rot. Bonds4

About 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole

5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole (PubChem CID 19355987) has the molecular formula C17H12Cl2F2N2O2S and a molecular weight of 417.26 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole
PubChem CID19355987
Molecular FormulaC17H12Cl2F2N2O2S
Molecular Weight417.26 g/mol
Exact Mass416.00
IUPAC Name5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)Cl)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12Cl2F2N2O2S/c1-26(24,25)13-8-4-11(5-9-13)15-14(10-2-6-12(18)7-3-10)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyMONXLOJMMAQTMQ-UHFFFAOYSA-N
XLogP5.09
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole?
The IUPAC name of 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole (CID 19355987) is 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole?
The canonical SMILES for 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole is CS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)Cl)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole?
The InChIKey is MONXLOJMMAQTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N2O2S/c1-26(24,25)13-8-4-11(5-9-13)15-14(10-2-6-12(18)7-3-10)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23).
What are the key properties of 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole?
5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole has a molecular weight of 417.26 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole is sourced from PubChem (CID 19355987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).