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

C24H24ClF3N4O2 — CID 4917301

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H24ClF3N4O2/c25-17-8-6-15(7-9-17)18-12-21(24(26,27)28)32-22(29-18)13-19(30-32)23(33)34-14-16-4-3-11-31-10-2-1-5-20(16)31/h6-9,12-13,16,20H,1-5,10-11,14H2
InChIKeyPMRMMWVUQKTXJX-UHFFFAOYSA-N
MW492.93 g/mol
LogP5.49
Rot. Bonds4

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

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4917301) has the molecular formula C24H24ClF3N4O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-chlorophenyl)-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-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4917301
Molecular FormulaC24H24ClF3N4O2
Molecular Weight492.93 g/mol
Exact Mass492.15
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H24ClF3N4O2/c25-17-8-6-15(7-9-17)18-12-21(24(26,27)28)32-22(29-18)13-19(30-32)23(33)34-14-16-4-3-11-31-10-2-1-5-20(16)31/h6-9,12-13,16,20H,1-5,10-11,14H2
InChIKeyPMRMMWVUQKTXJX-UHFFFAOYSA-N
XLogP5.49
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.93
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 4917301) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccc(Cl)cc3)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-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PMRMMWVUQKTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2/c25-17-8-6-15(7-9-17)18-12-21(24(26,27)28)32-22(29-18)13-19(30-32)23(33)34-14-16-4-3-11-31-10-2-1-5-20(16)31/h6-9,12-13,16,20H,1-5,10-11,14H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 492.93 g/mol, XLogP of 5.49, 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-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4917301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).