2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

C29H27F3N4O3 — CID 66964818

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCC(Cc1ccccc1)(C(=O)OCCN1CCCC1=O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C29H27F3N4O3/c1-28(18-20-6-3-2-4-7-20,27(38)39-17-16-35-15-5-8-25(35)37)24-13-14-33-26-23(19-34-36(24)26)21-9-11-22(12-10-21)29(30,31)32/h2-4,6-7,9-14,19H,5,8,15-18H2,1H3
InChIKeyBOHLLNAYGNUQBF-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.08
Rot. Bonds8

About 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66964818) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66964818
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCC(Cc1ccccc1)(C(=O)OCCN1CCCC1=O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C29H27F3N4O3/c1-28(18-20-6-3-2-4-7-20,27(38)39-17-16-35-15-5-8-25(35)37)24-13-14-33-26-23(19-34-36(24)26)21-9-11-22(12-10-21)29(30,31)32/h2-4,6-7,9-14,19H,5,8,15-18H2,1H3
InChIKeyBOHLLNAYGNUQBF-UHFFFAOYSA-N
XLogP5.08
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66964818) is 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CC(Cc1ccccc1)(C(=O)OCCN1CCCC1=O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is BOHLLNAYGNUQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-28(18-20-6-3-2-4-7-20,27(38)39-17-16-35-15-5-8-25(35)37)24-13-14-33-26-23(19-34-36(24)26)21-9-11-22(12-10-21)29(30,31)32/h2-4,6-7,9-14,19H,5,8,15-18H2,1H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 536.55 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66964818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).