2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine

C16H11Cl2F2N3O2S — CID 10136768

IUPAC2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)Cl)cc2-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C16H11Cl2F2N3O2S/c1-26(24,25)12-6-7-15(21-9-12)23-13(8-14(22-23)16(18,19)20)10-2-4-11(17)5-3-10/h2-9H,1H3
InChIKeyLNOHXYUXUVAVHD-UHFFFAOYSA-N
MW418.25 g/mol
LogP4.28
Rot. Bonds4

About 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine

2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10136768) has the molecular formula C16H11Cl2F2N3O2S and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10136768
Molecular FormulaC16H11Cl2F2N3O2S
Molecular Weight418.25 g/mol
Exact Mass416.99
IUPAC Name2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)Cl)cc2-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C16H11Cl2F2N3O2S/c1-26(24,25)12-6-7-15(21-9-12)23-13(8-14(22-23)16(18,19)20)10-2-4-11(17)5-3-10/h2-9H,1H3
InChIKeyLNOHXYUXUVAVHD-UHFFFAOYSA-N
XLogP4.28
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine (CID 10136768) is 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)Cl)cc2-c2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is LNOHXYUXUVAVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2N3O2S/c1-26(24,25)12-6-7-15(21-9-12)23-13(8-14(22-23)16(18,19)20)10-2-4-11(17)5-3-10/h2-9H,1H3.
What are the key properties of 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 418.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10136768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).