[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C21H14BrF3N4O2 — CID 1043227

IUPAC[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCc2ccccc21
InChIInChI=1S/C21H14BrF3N4O2/c22-17-18(20(30)28-9-3-6-12-5-1-2-7-14(12)28)27-29-16(21(23,24)25)11-13(26-19(17)29)15-8-4-10-31-15/h1-2,4-5,7-8,10-11H,3,6,9H2
InChIKeyLWQLDLBVTYCLQT-UHFFFAOYSA-N
MW491.27 g/mol
LogP5.36
Rot. Bonds2

About [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 1043227) has the molecular formula C21H14BrF3N4O2 and a molecular weight of 491.27 g/mol. Its IUPAC name is [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID1043227
Molecular FormulaC21H14BrF3N4O2
Molecular Weight491.27 g/mol
Exact Mass490.03
IUPAC Name[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCc2ccccc21
InChIInChI=1S/C21H14BrF3N4O2/c22-17-18(20(30)28-9-3-6-12-5-1-2-7-14(12)28)27-29-16(21(23,24)25)11-13(26-19(17)29)15-8-4-10-31-15/h1-2,4-5,7-8,10-11H,3,6,9H2
InChIKeyLWQLDLBVTYCLQT-UHFFFAOYSA-N
XLogP5.36
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.27
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 1043227) is [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCc2ccccc21.
What is the InChIKey of [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is LWQLDLBVTYCLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N4O2/c22-17-18(20(30)28-9-3-6-12-5-1-2-7-14(12)28)27-29-16(21(23,24)25)11-13(26-19(17)29)15-8-4-10-31-15/h1-2,4-5,7-8,10-11H,3,6,9H2.
What are the key properties of [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 491.27 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 1043227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).