tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate

C23H21ClF3N3O3 — CID 122525871

IUPACtert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1Cc2nn(-c3ccccc3C(F)(F)F)c(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C23H21ClF3N3O3/c1-22(2,3)32-21(31)33-29-12-16-18(13-29)28-30(20(16)14-8-10-15(24)11-9-14)19-7-5-4-6-17(19)23(25,26)27/h4-11H,12-13H2,1-3H3
InChIKeyWXYNBZBSXSPSHK-UHFFFAOYSA-N
MW479.89 g/mol
LogP6.39
Rot. Bonds3

About tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate

tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate (PubChem CID 122525871) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate
PubChem CID122525871
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Nametert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1Cc2nn(-c3ccccc3C(F)(F)F)c(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C23H21ClF3N3O3/c1-22(2,3)32-21(31)33-29-12-16-18(13-29)28-30(20(16)14-8-10-15(24)11-9-14)19-7-5-4-6-17(19)23(25,26)27/h4-11H,12-13H2,1-3H3
InChIKeyWXYNBZBSXSPSHK-UHFFFAOYSA-N
XLogP6.39
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate?
The IUPAC name of tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate (CID 122525871) is tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate.
What is the SMILES notation for tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate?
The canonical SMILES for tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate is CC(C)(C)OC(=O)ON1Cc2nn(-c3ccccc3C(F)(F)F)c(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate?
The InChIKey is WXYNBZBSXSPSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-22(2,3)32-21(31)33-29-12-16-18(13-29)28-30(20(16)14-8-10-15(24)11-9-14)19-7-5-4-6-17(19)23(25,26)27/h4-11H,12-13H2,1-3H3.
What are the key properties of tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate?
tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate has a molecular weight of 479.89 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate is sourced from PubChem (CID 122525871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).