1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole

C20H18F2N4O2S — CID 59810824

IUPAC1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole
SMILESCCc1nn(C(F)F)c2cc(-c3ccnn3-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C20H18F2N4O2S/c1-3-17-16-9-4-13(12-19(16)26(24-17)20(21)22)18-10-11-23-25(18)14-5-7-15(8-6-14)29(2,27)28/h4-12,20H,3H2,1-2H3
InChIKeyISRRKZNSMDBOGF-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.25
Rot. Bonds5

About 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole

1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole (PubChem CID 59810824) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole.

Molecular Properties

Compound Name1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole
PubChem CID59810824
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole
SMILESCCc1nn(C(F)F)c2cc(-c3ccnn3-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C20H18F2N4O2S/c1-3-17-16-9-4-13(12-19(16)26(24-17)20(21)22)18-10-11-23-25(18)14-5-7-15(8-6-14)29(2,27)28/h4-12,20H,3H2,1-2H3
InChIKeyISRRKZNSMDBOGF-UHFFFAOYSA-N
XLogP4.25
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole?
The IUPAC name of 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole (CID 59810824) is 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole.
What is the SMILES notation for 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole?
The canonical SMILES for 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole is CCc1nn(C(F)F)c2cc(-c3ccnn3-c3ccc(S(C)(=O)=O)cc3)ccc12.
What is the InChIKey of 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole?
The InChIKey is ISRRKZNSMDBOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-3-17-16-9-4-13(12-19(16)26(24-17)20(21)22)18-10-11-23-25(18)14-5-7-15(8-6-14)29(2,27)28/h4-12,20H,3H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole?
1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole has a molecular weight of 416.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole is sourced from PubChem (CID 59810824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).