(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C16H19N3O2 — CID 136915644

IUPAC(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCCCOc1ccc([C@@H]2CC(=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H19N3O2/c1-3-8-21-12-6-4-11(5-7-12)13-9-14(20)17-16-15(13)10(2)18-19-16/h4-7,13H,3,8-9H2,1-2H3,(H2,17,18,19,20)/t13-/m0/s1
InChIKeyGBLUKYKSCRKIIG-ZDUSSCGKSA-N
MW285.35 g/mol
LogP2.98
Rot. Bonds4

About (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136915644) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136915644
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCCCOc1ccc([C@@H]2CC(=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H19N3O2/c1-3-8-21-12-6-4-11(5-7-12)13-9-14(20)17-16-15(13)10(2)18-19-16/h4-7,13H,3,8-9H2,1-2H3,(H2,17,18,19,20)/t13-/m0/s1
InChIKeyGBLUKYKSCRKIIG-ZDUSSCGKSA-N
XLogP2.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136759813
(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136818131
2-methylsulfanyl-5-(4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937516
3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169412868
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135620687
(5R)-5-(4-butoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910040
1-(6-chloropyridazin-3-yl)-3-methyl-4-(4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655030
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807722
4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171913942
(4R)-4-(2-ethoxy-3-methoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136903269
3-[4-[4-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-2,5-dione
CID 3071135
(4R)-3-methyl-4-(4-propoxyphenyl)-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136703724

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136915644) is (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is CCCOc1ccc([C@@H]2CC(=O)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is GBLUKYKSCRKIIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-8-21-12-6-4-11(5-7-12)13-9-14(20)17-16-15(13)10(2)18-19-16/h4-7,13H,3,8-9H2,1-2H3,(H2,17,18,19,20)/t13-/m0/s1.
What are the key properties of (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 285.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136915644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).