3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

C18H22N4O2 — CID 175953471

IUPAC3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1c2cnn1C1CN(C[C@H](C)O)C1
InChIInChI=1S/C18H22N4O2/c1-11-4-5-14-15(6-11)18(24)20(3)17-16(14)7-19-22(17)13-9-21(10-13)8-12(2)23/h4-7,12-13,23H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyLLQOTTMOCXQFOO-LBPRGKRZSA-N
MW326.40 g/mol
LogP1.43
Rot. Bonds3

About 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 175953471) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID175953471
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1c2cnn1C1CN(C[C@H](C)O)C1
InChIInChI=1S/C18H22N4O2/c1-11-4-5-14-15(6-11)18(24)20(3)17-16(14)7-19-22(17)13-9-21(10-13)8-12(2)23/h4-7,12-13,23H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyLLQOTTMOCXQFOO-LBPRGKRZSA-N
XLogP1.43
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 175953471) is 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1c2cnn1C1CN(C[C@H](C)O)C1.
What is the InChIKey of 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is LLQOTTMOCXQFOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11-4-5-14-15(6-11)18(24)20(3)17-16(14)7-19-22(17)13-9-21(10-13)8-12(2)23/h4-7,12-13,23H,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 326.40 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 175953471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).