5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H19FN4O — CID 131961703

IUPAC5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1Cc2cc(F)ccc2C(C)N1Cc1cc(=O)n2[nH]ccc2n1
InChIInChI=1S/C18H19FN4O/c1-11-7-13-8-14(19)3-4-16(13)12(2)22(11)10-15-9-18(24)23-17(21-15)5-6-20-23/h3-6,8-9,11-12,20H,7,10H2,1-2H3
InChIKeyBYGMIAQADOQDDN-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.67
Rot. Bonds2

About 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 131961703) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID131961703
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1Cc2cc(F)ccc2C(C)N1Cc1cc(=O)n2[nH]ccc2n1
InChIInChI=1S/C18H19FN4O/c1-11-7-13-8-14(19)3-4-16(13)12(2)22(11)10-15-9-18(24)23-17(21-15)5-6-20-23/h3-6,8-9,11-12,20H,7,10H2,1-2H3
InChIKeyBYGMIAQADOQDDN-UHFFFAOYSA-N
XLogP2.67
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 131961703) is 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1Cc2cc(F)ccc2C(C)N1Cc1cc(=O)n2[nH]ccc2n1.
What is the InChIKey of 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BYGMIAQADOQDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-11-7-13-8-14(19)3-4-16(13)12(2)22(11)10-15-9-18(24)23-17(21-15)5-6-20-23/h3-6,8-9,11-12,20H,7,10H2,1-2H3.
What are the key properties of 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 326.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 131961703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).