1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone

C22H16F2N4O2 — CID 68933200

IUPAC1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1cc(-c2cc3c(C=Cc4ccc(F)cc4)nn(C(C)=O)c3cc2F)cn1
InChIInChI=1S/C22H16F2N4O2/c1-13(29)27-12-16(11-25-27)18-9-19-21(8-5-15-3-6-17(23)7-4-15)26-28(14(2)30)22(19)10-20(18)24/h3-12H,1-2H3
InChIKeyXKXRZKJTFPGJED-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.67
Rot. Bonds3

About 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone

1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone (PubChem CID 68933200) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone
PubChem CID68933200
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1cc(-c2cc3c(C=Cc4ccc(F)cc4)nn(C(C)=O)c3cc2F)cn1
InChIInChI=1S/C22H16F2N4O2/c1-13(29)27-12-16(11-25-27)18-9-19-21(8-5-15-3-6-17(23)7-4-15)26-28(14(2)30)22(19)10-20(18)24/h3-12H,1-2H3
InChIKeyXKXRZKJTFPGJED-UHFFFAOYSA-N
XLogP4.67
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone (CID 68933200) is 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone is CC(=O)n1cc(-c2cc3c(C=Cc4ccc(F)cc4)nn(C(C)=O)c3cc2F)cn1.
What is the InChIKey of 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone?
The InChIKey is XKXRZKJTFPGJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c1-13(29)27-12-16(11-25-27)18-9-19-21(8-5-15-3-6-17(23)7-4-15)26-28(14(2)30)22(19)10-20(18)24/h3-12H,1-2H3.
What are the key properties of 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone?
1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone has a molecular weight of 406.39 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 68933200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).