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

C21H21N3O2 — CID 136759770

IUPAC(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1ccc(COc2ccccc2[C@H]2CC(=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C21H21N3O2/c1-13-7-9-15(10-8-13)12-26-18-6-4-3-5-16(18)17-11-19(25)22-21-20(17)14(2)23-24-21/h3-10,17H,11-12H2,1-2H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyVJMNCPLEVXTZAW-QGZVFWFLSA-N
MW347.42 g/mol
LogP4.08
Rot. Bonds4

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

(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136759770) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136759770
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1ccc(COc2ccccc2[C@H]2CC(=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C21H21N3O2/c1-13-7-9-15(10-8-13)12-26-18-6-4-3-5-16(18)17-11-19(25)22-21-20(17)14(2)23-24-21/h3-10,17H,11-12H2,1-2H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyVJMNCPLEVXTZAW-QGZVFWFLSA-N
XLogP4.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(4R)-4-(2-ethoxy-3-methoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136903269
(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
(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080596
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871615
(4R)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871598
3-methyl-4-[2-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135634549
(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27136335
(4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909583
5-(2-butoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969364

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136759770) is (4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is Cc1ccc(COc2ccccc2[C@H]2CC(=O)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of (4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is VJMNCPLEVXTZAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-7-9-15(10-8-13)12-26-18-6-4-3-5-16(18)17-11-19(25)22-21-20(17)14(2)23-24-21/h3-10,17H,11-12H2,1-2H3,(H2,22,23,24,25)/t17-/m1/s1.
What are the key properties of (4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 347.42 g/mol, XLogP of 4.08, 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-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136759770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).