5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C19H16N8O — CID 135914993

IUPAC5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC[C@@H](c1ccc2ncccc2c1)n1nnc2c(=O)[nH]c(-c3cnn(C)c3)nc21
InChIInChI=1S/C19H16N8O/c1-11(12-5-6-15-13(8-12)4-3-7-20-15)27-18-16(24-25-27)19(28)23-17(22-18)14-9-21-26(2)10-14/h3-11H,1-2H3,(H,22,23,28)/t11-/m0/s1
InChIKeyKOTCZGOJAHNTGC-NSHDSACASA-N
MW372.39 g/mol
LogP2.07
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135914993) has the molecular formula C19H16N8O and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135914993
Molecular FormulaC19H16N8O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC[C@@H](c1ccc2ncccc2c1)n1nnc2c(=O)[nH]c(-c3cnn(C)c3)nc21
InChIInChI=1S/C19H16N8O/c1-11(12-5-6-15-13(8-12)4-3-7-20-15)27-18-16(24-25-27)19(28)23-17(22-18)14-9-21-26(2)10-14/h3-11H,1-2H3,(H,22,23,28)/t11-/m0/s1
InChIKeyKOTCZGOJAHNTGC-NSHDSACASA-N
XLogP2.07
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline
CID 140621756
2-[4-[3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-d]pyrimidin-5-yl]pyrazol-1-yl]ethanol
CID 140621755
5-(4-methylthiophen-2-yl)-3-[(1R)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
CID 44512943
5-(4-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
CID 44512942
6-(3-quinolin-6-ylbutan-2-yl)quinoline
CID 20658775
6-(1-nitrosoethyl)quinoline
CID 54028651
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 59341830
6-[[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514895
2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-6-ylethanone
CID 116604933
6-propan-2-ylquinoline;sulfur dioxide
CID 162251791
6-[1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]quinoline
CID 141206075
1-quinolin-6-ylethyl N-(1-methylpyrazol-4-yl)-N-(3-oxoprop-1-enyl)methanehydrazonate
CID 123497678

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135914993) is 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one is C[C@@H](c1ccc2ncccc2c1)n1nnc2c(=O)[nH]c(-c3cnn(C)c3)nc21.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KOTCZGOJAHNTGC-NSHDSACASA-N. The full InChI is InChI=1S/C19H16N8O/c1-11(12-5-6-15-13(8-12)4-3-7-20-15)27-18-16(24-25-27)19(28)23-17(22-18)14-9-21-26(2)10-14/h3-11H,1-2H3,(H,22,23,28)/t11-/m0/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 372.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135914993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).