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

C21H14ClF3N4OS — CID 1232659

IUPAC[3-chloro-5-thiophen-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(-c3cccs3)nc2c1Cl)N1CCCc2ccccc21
InChIInChI=1S/C21H14ClF3N4OS/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
InChIKeyQRYXTVPQYXQPNU-UHFFFAOYSA-N
MW462.88 g/mol
LogP5.72
Rot. Bonds2

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

[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 1232659) has the molecular formula C21H14ClF3N4OS and a molecular weight of 462.88 g/mol. Its IUPAC name is [3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID1232659
Molecular FormulaC21H14ClF3N4OS
Molecular Weight462.88 g/mol
Exact Mass462.05
IUPAC Name[3-chloro-5-thiophen-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(-c3cccs3)nc2c1Cl)N1CCCc2ccccc21
InChIInChI=1S/C21H14ClF3N4OS/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
InChIKeyQRYXTVPQYXQPNU-UHFFFAOYSA-N
XLogP5.72
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 1232659) is [3-chloro-5-thiophen-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-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [3-chloro-5-thiophen-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(-c3cccs3)nc2c1Cl)N1CCCc2ccccc21.
What is the InChIKey of [3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is QRYXTVPQYXQPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4OS/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-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 462.88 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 1232659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).