2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine

C18H17F2N3O3S — CID 18624101

IUPAC2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1C
InChIInChI=1S/C18H17F2N3O3S/c1-11-8-12(4-6-16(11)26-2)15-9-14(18(19)20)22-23(15)17-7-5-13(10-21-17)27(3,24)25/h4-10,18H,1-3H3
InChIKeyXJNXKADNQIQWEQ-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.59
Rot. Bonds5

About 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine

2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 18624101) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID18624101
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1C
InChIInChI=1S/C18H17F2N3O3S/c1-11-8-12(4-6-16(11)26-2)15-9-14(18(19)20)22-23(15)17-7-5-13(10-21-17)27(3,24)25/h4-10,18H,1-3H3
InChIKeyXJNXKADNQIQWEQ-UHFFFAOYSA-N
XLogP3.59
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine (CID 18624101) is 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine is COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1C.
What is the InChIKey of 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is XJNXKADNQIQWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-11-8-12(4-6-16(11)26-2)15-9-14(18(19)20)22-23(15)17-7-5-13(10-21-17)27(3,24)25/h4-10,18H,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 393.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-(4-methoxy-3-methylphenyl)pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 18624101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).