(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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Related Compounds

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416501
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416346
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58416367
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)methanone
CID 24810367
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[8-(diethylamino)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 66875859
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[7-(furan-3-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 66875846
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 67300824
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(2,3-difluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 59663077
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810834
(3-bromo-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 24897014
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 66875840
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 66876705

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).