trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate

C25H20F3N3O2 — CID 66963486

IUPACtrans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)C[C@H]1c1ccccc1
InChIInChI=1S/C25H20F3N3O2/c1-2-33-23(32)24(14-20(24)17-6-4-3-5-7-17)21-12-13-29-22-19(15-30-31(21)22)16-8-10-18(11-9-16)25(26,27)28/h3-13,15,20H,2,14H2,1H3/t20-,24+/m0/s1
InChIKeyGKIACJMFAXZMBK-GBXCKJPGSA-N
MW451.45 g/mol
LogP5.40
Rot. Bonds5

About trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate (PubChem CID 66963486) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate
PubChem CID66963486
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Nametrans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)C[C@H]1c1ccccc1
InChIInChI=1S/C25H20F3N3O2/c1-2-33-23(32)24(14-20(24)17-6-4-3-5-7-17)21-12-13-29-22-19(15-30-31(21)22)16-8-10-18(11-9-16)25(26,27)28/h3-13,15,20H,2,14H2,1H3/t20-,24+/m0/s1
InChIKeyGKIACJMFAXZMBK-GBXCKJPGSA-N
XLogP5.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate (CID 66963486) is trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@]1(c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)C[C@H]1c1ccccc1.
What is the InChIKey of trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate?
The InChIKey is GKIACJMFAXZMBK-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-2-33-23(32)24(14-20(24)17-6-4-3-5-7-17)21-12-13-29-22-19(15-30-31(21)22)16-8-10-18(11-9-16)25(26,27)28/h3-13,15,20H,2,14H2,1H3/t20-,24+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66963486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).