(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C18H16ClFN4O — CID 24810470

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCC1c2cc(F)ccc2CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/C18H16ClFN4O/c1-2-16-14-7-13(20)4-3-11(14)5-6-23(16)18(25)15-8-17-21-9-12(19)10-24(17)22-15/h3-4,7-10,16H,2,5-6H2,1H3
InChIKeyIBBPKCSFVNNUPD-UHFFFAOYSA-N
MW358.80 g/mol
LogP3.67
Rot. Bonds2

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 24810470) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID24810470
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCC1c2cc(F)ccc2CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/C18H16ClFN4O/c1-2-16-14-7-13(20)4-3-11(14)5-6-23(16)18(25)15-8-17-21-9-12(19)10-24(17)22-15/h3-4,7-10,16H,2,5-6H2,1H3
InChIKeyIBBPKCSFVNNUPD-UHFFFAOYSA-N
XLogP3.67
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 24810470) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCC1c2cc(F)ccc2CCN1C(=O)c1cc2ncc(Cl)cn2n1.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is IBBPKCSFVNNUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-2-16-14-7-13(20)4-3-11(14)5-6-23(16)18(25)15-8-17-21-9-12(19)10-24(17)22-15/h3-4,7-10,16H,2,5-6H2,1H3.
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 358.80 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 24810470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).