6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole

C20H19FN4O2S — CID 175789687

IUPAC6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole
SMILESCc1ccn(C(C)c2nn(-c3cccc(S(C)(=O)=O)c3)c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN4O2S/c1-13-9-10-24(22-13)14(2)20-18-8-7-15(21)11-19(18)25(23-20)16-5-4-6-17(12-16)28(3,26)27/h4-12,14H,1-3H3
InChIKeyXUMQJFTVDPPYPB-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.68
Rot. Bonds4

About 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole

6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole (PubChem CID 175789687) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole.

Molecular Properties

Compound Name6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole
PubChem CID175789687
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole
SMILESCc1ccn(C(C)c2nn(-c3cccc(S(C)(=O)=O)c3)c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN4O2S/c1-13-9-10-24(22-13)14(2)20-18-8-7-15(21)11-19(18)25(23-20)16-5-4-6-17(12-16)28(3,26)27/h4-12,14H,1-3H3
InChIKeyXUMQJFTVDPPYPB-UHFFFAOYSA-N
XLogP3.68
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole?
The IUPAC name of 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole (CID 175789687) is 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole.
What is the SMILES notation for 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole?
The canonical SMILES for 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole is Cc1ccn(C(C)c2nn(-c3cccc(S(C)(=O)=O)c3)c3cc(F)ccc23)n1.
What is the InChIKey of 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole?
The InChIKey is XUMQJFTVDPPYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-13-9-10-24(22-13)14(2)20-18-8-7-15(21)11-19(18)25(23-20)16-5-4-6-17(12-16)28(3,26)27/h4-12,14H,1-3H3.
What are the key properties of 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole?
6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole has a molecular weight of 398.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(3-methylsulfonylphenyl)indazole is sourced from PubChem (CID 175789687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).