3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole

C20H14F4N4O — CID 134611931

IUPAC3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole
SMILESCOc1cccc2c(-c3cc(C(F)(F)F)ccc3F)nn(Cc3cnccn3)c12
InChIInChI=1S/C20H14F4N4O/c1-29-17-4-2-3-14-18(15-9-12(20(22,23)24)5-6-16(15)21)27-28(19(14)17)11-13-10-25-7-8-26-13/h2-10H,11H2,1H3
InChIKeyQHJBAXXPUGTFGY-UHFFFAOYSA-N
MW402.35 g/mol
LogP4.71
Rot. Bonds4

About 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole

3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole (PubChem CID 134611931) has the molecular formula C20H14F4N4O and a molecular weight of 402.35 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole
PubChem CID134611931
Molecular FormulaC20H14F4N4O
Molecular Weight402.35 g/mol
Exact Mass402.11
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole
SMILESCOc1cccc2c(-c3cc(C(F)(F)F)ccc3F)nn(Cc3cnccn3)c12
InChIInChI=1S/C20H14F4N4O/c1-29-17-4-2-3-14-18(15-9-12(20(22,23)24)5-6-16(15)21)27-28(19(14)17)11-13-10-25-7-8-26-13/h2-10H,11H2,1H3
InChIKeyQHJBAXXPUGTFGY-UHFFFAOYSA-N
XLogP4.71
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole (CID 134611931) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole is COc1cccc2c(-c3cc(C(F)(F)F)ccc3F)nn(Cc3cnccn3)c12.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole?
The InChIKey is QHJBAXXPUGTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O/c1-29-17-4-2-3-14-18(15-9-12(20(22,23)24)5-6-16(15)21)27-28(19(14)17)11-13-10-25-7-8-26-13/h2-10H,11H2,1H3.
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole?
3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole has a molecular weight of 402.35 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methoxy-1-(pyrazin-2-ylmethyl)indazole is sourced from PubChem (CID 134611931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).