4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C18H22N4O2 — CID 171913942

IUPAC4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3n[nH]c(C)c32)ccc1N1CCCC1
InChIInChI=1S/C18H22N4O2/c1-11-17-13(10-16(23)19-18(17)21-20-11)12-5-6-14(15(9-12)24-2)22-7-3-4-8-22/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H2,19,20,21,23)
InChIKeyWDYKGLKGAUJLNU-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.80
Rot. Bonds3

About 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 171913942) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID171913942
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3n[nH]c(C)c32)ccc1N1CCCC1
InChIInChI=1S/C18H22N4O2/c1-11-17-13(10-16(23)19-18(17)21-20-11)12-5-6-14(15(9-12)24-2)22-7-3-4-8-22/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H2,19,20,21,23)
InChIKeyWDYKGLKGAUJLNU-UHFFFAOYSA-N
XLogP2.80
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169412868
4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-1-methyl-3-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 171388370
(4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136713644
4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-1-methyl-3-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 171911828
(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915644
(4R)-4-(2-ethoxy-3-methoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136903269
(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135931021
(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136818131
(4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136759813
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169415895
3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171913109
(4S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871626

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 171913942) is 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is COc1cc(C2CC(=O)Nc3n[nH]c(C)c32)ccc1N1CCCC1.
What is the InChIKey of 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is WDYKGLKGAUJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11-17-13(10-16(23)19-18(17)21-20-11)12-5-6-14(15(9-12)24-2)22-7-3-4-8-22/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 326.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 171913942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).