2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine

C17H14ClF2N3O3S — CID 10112427

IUPAC2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl
InChIInChI=1S/C17H14ClF2N3O3S/c1-26-15-5-3-10(7-12(15)18)14-8-13(17(19)20)22-23(14)16-6-4-11(9-21-16)27(2,24)25/h3-9,17H,1-2H3
InChIKeyQYJCTALTSLGJBB-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.94
Rot. Bonds5

About 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine

2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10112427) has the molecular formula C17H14ClF2N3O3S and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10112427
Molecular FormulaC17H14ClF2N3O3S
Molecular Weight413.83 g/mol
Exact Mass413.04
IUPAC Name2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl
InChIInChI=1S/C17H14ClF2N3O3S/c1-26-15-5-3-10(7-12(15)18)14-8-13(17(19)20)22-23(14)16-6-4-11(9-21-16)27(2,24)25/h3-9,17H,1-2H3
InChIKeyQYJCTALTSLGJBB-UHFFFAOYSA-N
XLogP3.94
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (CID 10112427) is 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl.
What is the InChIKey of 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is QYJCTALTSLGJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3S/c1-26-15-5-3-10(7-12(15)18)14-8-13(17(19)20)22-23(14)16-6-4-11(9-21-16)27(2,24)25/h3-9,17H,1-2H3.
What are the key properties of 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 413.83 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10112427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).