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

C24H25F3N4O2 — CID 3424746

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H25F3N4O2/c25-24(26,27)21-13-18(16-7-2-1-3-8-16)28-22-14-19(29-31(21)22)23(32)33-15-17-9-6-12-30-11-5-4-10-20(17)30/h1-3,7-8,13-14,17,20H,4-6,9-12,15H2
InChIKeyRMEBLBDZRGUWLZ-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.84
Rot. Bonds4

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

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 3424746) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-phenyl-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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID3424746
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H25F3N4O2/c25-24(26,27)21-13-18(16-7-2-1-3-8-16)28-22-14-19(29-31(21)22)23(32)33-15-17-9-6-12-30-11-5-4-10-20(17)30/h1-3,7-8,13-14,17,20H,4-6,9-12,15H2
InChIKeyRMEBLBDZRGUWLZ-UHFFFAOYSA-N
XLogP4.84
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-Methyl-3-(2-methyl-3-(trifluoromethyl)benzyl)-5-morpholinopyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 56927258
Ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 777816
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 753813
Methyl 5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 772558
Methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 744106
7-Methyl-5-phenyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid isopropyl ester
CID 807563
Methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 867033
Methyl 7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxylate
CID 702240
octahydro-2H-quinolizin-1-ylmethyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3994107
Propan-2-yl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 742281
Ethyl 7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 12511236
Methyl 5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759675

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-phenyl-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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 3424746) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-phenyl-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-phenyl-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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccccc3)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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is RMEBLBDZRGUWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c25-24(26,27)21-13-18(16-7-2-1-3-8-16)28-22-14-19(29-31(21)22)23(32)33-15-17-9-6-12-30-11-5-4-10-20(17)30/h1-3,7-8,13-14,17,20H,4-6,9-12,15H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 4.84, 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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 3424746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).