(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one

C21H24N4O — CID 148885002

IUPAC(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one
SMILES[2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)[C@H](C)N4CCCC4)cc3c2)cn1
InChIInChI=1S/C21H24N4O/c1-15(25-7-3-4-8-25)21(26)11-20-10-18-9-16(5-6-17(18)12-22-20)19-13-23-24(2)14-19/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3/t15-/m0/s1/i2D3
InChIKeyPDUSPLNPFSIGLN-SWRQINAJSA-N
MW351.47 g/mol
LogP3.23
Rot. Bonds6

About (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one

(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one (PubChem CID 148885002) has the molecular formula C21H24N4O and a molecular weight of 351.47 g/mol. Its IUPAC name is (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one
PubChem CID148885002
Molecular FormulaC21H24N4O
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one
SMILES[2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)[C@H](C)N4CCCC4)cc3c2)cn1
InChIInChI=1S/C21H24N4O/c1-15(25-7-3-4-8-25)21(26)11-20-10-18-9-16(5-6-17(18)12-22-20)19-13-23-24(2)14-19/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3/t15-/m0/s1/i2D3
InChIKeyPDUSPLNPFSIGLN-SWRQINAJSA-N
XLogP3.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one?
The IUPAC name of (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one (CID 148885002) is (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one.
What is the SMILES notation for (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one?
The canonical SMILES for (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one is [2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)[C@H](C)N4CCCC4)cc3c2)cn1.
What is the InChIKey of (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one?
The InChIKey is PDUSPLNPFSIGLN-SWRQINAJSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15(25-7-3-4-8-25)21(26)11-20-10-18-9-16(5-6-17(18)12-22-20)19-13-23-24(2)14-19/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3/t15-/m0/s1/i2D3.
What are the key properties of (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one?
(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one has a molecular weight of 351.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one is sourced from PubChem (CID 148885002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).