ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate

C27H24F3N3O2 — CID 118720409

IUPACethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C27H24F3N3O2/c1-2-35-25(34)26(15-18-7-4-3-5-8-18)14-6-9-20-16-31-24-22(17-32-33(24)23(20)26)19-10-12-21(13-11-19)27(28,29)30/h3-5,7-8,10-13,16-17H,2,6,9,14-15H2,1H3/t26-/m1/s1
InChIKeyBHFTZDZOYKINDA-AREMUKBSSA-N
MW479.50 g/mol
LogP5.80
Rot. Bonds5

About ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate

ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate (PubChem CID 118720409) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate.

Molecular Properties

Compound Nameethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate
PubChem CID118720409
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Nameethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C27H24F3N3O2/c1-2-35-25(34)26(15-18-7-4-3-5-8-18)14-6-9-20-16-31-24-22(17-32-33(24)23(20)26)19-10-12-21(13-11-19)27(28,29)30/h3-5,7-8,10-13,16-17H,2,6,9,14-15H2,1H3/t26-/m1/s1
InChIKeyBHFTZDZOYKINDA-AREMUKBSSA-N
XLogP5.80
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate?
The IUPAC name of ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate (CID 118720409) is ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate.
What is the SMILES notation for ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate?
The canonical SMILES for ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)CCCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21.
What is the InChIKey of ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate?
The InChIKey is BHFTZDZOYKINDA-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-2-35-25(34)26(15-18-7-4-3-5-8-18)14-6-9-20-16-31-24-22(17-32-33(24)23(20)26)19-10-12-21(13-11-19)27(28,29)30/h3-5,7-8,10-13,16-17H,2,6,9,14-15H2,1H3/t26-/m1/s1.
What are the key properties of ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate?
ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate is sourced from PubChem (CID 118720409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).