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

C20H18ClN3O2 — CID 136903259

IUPAC(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1OCc1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C20H18ClN3O2/c1-12-19-15(10-18(25)22-20(19)24-23-12)14-7-3-5-9-17(14)26-11-13-6-2-4-8-16(13)21/h2-9,15H,10-11H2,1H3,(H2,22,23,24,25)/t15-/m1/s1
InChIKeyCKDIIRDBFIHCIE-OAHLLOKOSA-N
MW367.84 g/mol
LogP4.42
Rot. Bonds4

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

(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136903259) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136903259
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1OCc1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C20H18ClN3O2/c1-12-19-15(10-18(25)22-20(19)24-23-12)14-7-3-5-9-17(14)26-11-13-6-2-4-8-16(13)21/h2-9,15H,10-11H2,1H3,(H2,22,23,24,25)/t15-/m1/s1
InChIKeyCKDIIRDBFIHCIE-OAHLLOKOSA-N
XLogP4.42
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136759770
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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136910290
(4R)-4-(2-ethoxy-3-methoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136903269
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871615
(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136818131
5-[2-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746558
2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969381
(4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136759813
(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
(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136917250

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136903259) is (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is Cc1[nH]nc2c1[C@@H](c1ccccc1OCc1ccccc1Cl)CC(=O)N2.
What is the InChIKey of (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is CKDIIRDBFIHCIE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-12-19-15(10-18(25)22-20(19)24-23-12)14-7-3-5-9-17(14)26-11-13-6-2-4-8-16(13)21/h2-9,15H,10-11H2,1H3,(H2,22,23,24,25)/t15-/m1/s1.
What are the key properties of (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 367.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136903259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).