2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C23H21F3N4O2 — CID 20880088

IUPAC2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)17-4-3-5-18(12-17)28-8-10-29(11-9-28)21(31)14-30-22-16(13-27-30)15-32-20-7-2-1-6-19(20)22/h1-7,12-13H,8-11,14-15H2
InChIKeyWKUFYGAGTPXMOL-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.81
Rot. Bonds3

About 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 20880088) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID20880088
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)17-4-3-5-18(12-17)28-8-10-29(11-9-28)21(31)14-30-22-16(13-27-30)15-32-20-7-2-1-6-19(20)22/h1-7,12-13H,8-11,14-15H2
InChIKeyWKUFYGAGTPXMOL-UHFFFAOYSA-N
XLogP3.81
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 20880088) is 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is WKUFYGAGTPXMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)17-4-3-5-18(12-17)28-8-10-29(11-9-28)21(31)14-30-22-16(13-27-30)15-32-20-7-2-1-6-19(20)22/h1-7,12-13H,8-11,14-15H2.
What are the key properties of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 442.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20880088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).