5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline

C17H14BrFN4 — CID 118368657

IUPAC5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2c(Br)cccc2C(c2cnc3c(F)cnn3c2)=N1
InChIInChI=1S/C17H14BrFN4/c1-17(2)6-12-11(4-3-5-13(12)18)15(22-17)10-7-20-16-14(19)8-21-23(16)9-10/h3-5,7-9H,6H2,1-2H3
InChIKeyCPUYDHHZMOXMQQ-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.80
Rot. Bonds1

About 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline

5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline (PubChem CID 118368657) has the molecular formula C17H14BrFN4 and a molecular weight of 373.23 g/mol. Its IUPAC name is 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline.

Molecular Properties

Compound Name5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline
PubChem CID118368657
Molecular FormulaC17H14BrFN4
Molecular Weight373.23 g/mol
Exact Mass372.04
IUPAC Name5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2c(Br)cccc2C(c2cnc3c(F)cnn3c2)=N1
InChIInChI=1S/C17H14BrFN4/c1-17(2)6-12-11(4-3-5-13(12)18)15(22-17)10-7-20-16-14(19)8-21-23(16)9-10/h3-5,7-9H,6H2,1-2H3
InChIKeyCPUYDHHZMOXMQQ-UHFFFAOYSA-N
XLogP3.80
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline?
The IUPAC name of 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline (CID 118368657) is 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline.
What is the SMILES notation for 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline?
The canonical SMILES for 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline is CC1(C)Cc2c(Br)cccc2C(c2cnc3c(F)cnn3c2)=N1.
What is the InChIKey of 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline?
The InChIKey is CPUYDHHZMOXMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4/c1-17(2)6-12-11(4-3-5-13(12)18)15(22-17)10-7-20-16-14(19)8-21-23(16)9-10/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline?
5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline has a molecular weight of 373.23 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline is sourced from PubChem (CID 118368657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).