2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H25F3N4O2 — CID 4917113

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)18-10-15(13-6-7-13)25-19-11-16(26-28(18)19)20(29)30-12-14-4-3-9-27-8-2-1-5-17(14)27/h10-11,13-14,17H,1-9,12H2
InChIKeyRYKZIJDNXVDKHS-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.05
Rot. Bonds4

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4917113) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4917113
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)18-10-15(13-6-7-13)25-19-11-16(26-28(18)19)20(29)30-12-14-4-3-9-27-8-2-1-5-17(14)27/h10-11,13-14,17H,1-9,12H2
InChIKeyRYKZIJDNXVDKHS-UHFFFAOYSA-N
XLogP4.05
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 4917113) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(OCC1CCCN2CCCCC12)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is RYKZIJDNXVDKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c22-21(23,24)18-10-15(13-6-7-13)25-19-11-16(26-28(18)19)20(29)30-12-14-4-3-9-27-8-2-1-5-17(14)27/h10-11,13-14,17H,1-9,12H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4917113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).