tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C17H18F3N3O2 — CID 164898772

IUPACtert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C17H18F3N3O2/c1-16(2,3)25-15(24)23-8-12-13(9-23)21-22-14(12)10-4-6-11(7-5-10)17(18,19)20/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyPNESIHIZPZDWAW-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.35
Rot. Bonds1

About tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 164898772) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID164898772
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Nametert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C17H18F3N3O2/c1-16(2,3)25-15(24)23-8-12-13(9-23)21-22-14(12)10-4-6-11(7-5-10)17(18,19)20/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyPNESIHIZPZDWAW-UHFFFAOYSA-N
XLogP4.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 164898772) is tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is PNESIHIZPZDWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-16(2,3)25-15(24)23-8-12-13(9-23)21-22-14(12)10-4-6-11(7-5-10)17(18,19)20/h4-7H,8-9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 164898772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).