5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C21H23F3N4O — CID 110238539

IUPAC5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCN(Cc4ccc(OC)cc4)C3)cc2n1
InChIInChI=1S/C21H23F3N4O/c1-3-16-10-19(21(22,23)24)28-20(25-16)11-18(26-28)15-8-9-27(13-15)12-14-4-6-17(29-2)7-5-14/h4-7,10-11,15H,3,8-9,12-13H2,1-2H3
InChIKeyZSHOCIIYCPIRMS-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.31
Rot. Bonds5

About 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 110238539) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID110238539
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCN(Cc4ccc(OC)cc4)C3)cc2n1
InChIInChI=1S/C21H23F3N4O/c1-3-16-10-19(21(22,23)24)28-20(25-16)11-18(26-28)15-8-9-27(13-15)12-14-4-6-17(29-2)7-5-14/h4-7,10-11,15H,3,8-9,12-13H2,1-2H3
InChIKeyZSHOCIIYCPIRMS-UHFFFAOYSA-N
XLogP4.31
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92588924
5-ethyl-2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238453
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92553458
2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955651
2-cyclopropyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2823389
(4,5-dimethoxy-1H-indol-2-yl)-[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 46951326
1-benzofuran-2-yl-[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110243486
[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 95801736
5-ethyl-2-[1-(1-ethylpiperidin-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955749
5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245256
2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238446

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 110238539) is 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCc1cc(C(F)(F)F)n2nc(C3CCN(Cc4ccc(OC)cc4)C3)cc2n1.
What is the InChIKey of 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is ZSHOCIIYCPIRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-3-16-10-19(21(22,23)24)28-20(25-16)11-18(26-28)15-8-9-27(13-15)12-14-4-6-17(29-2)7-5-14/h4-7,10-11,15H,3,8-9,12-13H2,1-2H3.
What are the key properties of 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 404.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 110238539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).