3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C22H24F3N3O — CID 5037742

IUPAC3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)Oc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCC3)cc1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)29-17-3-1-16(2-4-17)28-20-18(5-6-26-20)19(27-28)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,26H,5-12H2
InChIKeyXHSPAIAFGUDCDU-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.21
Rot. Bonds3

About 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 5037742) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID5037742
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)Oc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCC3)cc1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)29-17-3-1-16(2-4-17)28-20-18(5-6-26-20)19(27-28)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,26H,5-12H2
InChIKeyXHSPAIAFGUDCDU-UHFFFAOYSA-N
XLogP5.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 5037742) is 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)Oc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCC3)cc1.
What is the InChIKey of 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is XHSPAIAFGUDCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c23-22(24,25)29-17-3-1-16(2-4-17)28-20-18(5-6-26-20)19(27-28)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,26H,5-12H2.
What are the key properties of 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 403.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 5037742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).