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

C17H21N3O3 — CID 136818131

IUPAC(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2n[nH]c(C)c21
InChIInChI=1S/C17H21N3O3/c1-4-8-23-16-11(6-5-7-13(16)22-3)12-9-14(21)18-17-15(12)10(2)19-20-17/h5-7,12H,4,8-9H2,1-3H3,(H2,18,19,20,21)/t12-/m1/s1
InChIKeyFLQUOHNKORRROC-GFCCVEGCSA-N
MW315.37 g/mol
LogP2.99
Rot. Bonds5

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

(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136818131) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136818131
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2n[nH]c(C)c21
InChIInChI=1S/C17H21N3O3/c1-4-8-23-16-11(6-5-7-13(16)22-3)12-9-14(21)18-17-15(12)10(2)19-20-17/h5-7,12H,4,8-9H2,1-3H3,(H2,18,19,20,21)/t12-/m1/s1
InChIKeyFLQUOHNKORRROC-GFCCVEGCSA-N
XLogP2.99
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(2-ethoxy-3-methoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136903269
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752115
(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915644
(5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752144
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752044
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751873
(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136759770
(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136903259
3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171913109
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135896592
5-(2-ethoxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969469
(4R)-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136910290

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136818131) is (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is CCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2n[nH]c(C)c21.
What is the InChIKey of (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is FLQUOHNKORRROC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-8-23-16-11(6-5-7-13(16)22-3)12-9-14(21)18-17-15(12)10(2)19-20-17/h5-7,12H,4,8-9H2,1-3H3,(H2,18,19,20,21)/t12-/m1/s1.
What are the key properties of (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 315.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136818131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).