1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone

C22H17Cl2N3O2 — CID 157347910

IUPAC1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
SMILESCc1[nH]nc2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4)c3Cl)cc12
InChIInChI=1S/C22H17Cl2N3O2/c1-13-16-9-15(11-25-22(16)27-26-13)10-18(28)20-17(23)7-8-19(21(20)24)29-12-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,25,26,27)
InChIKeyBHEOALUQVVYORR-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.58
Rot. Bonds6

About 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone

1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone (PubChem CID 157347910) has the molecular formula C22H17Cl2N3O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
PubChem CID157347910
Molecular FormulaC22H17Cl2N3O2
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC Name1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
SMILESCc1[nH]nc2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4)c3Cl)cc12
InChIInChI=1S/C22H17Cl2N3O2/c1-13-16-9-15(11-25-22(16)27-26-13)10-18(28)20-17(23)7-8-19(21(20)24)29-12-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,25,26,27)
InChIKeyBHEOALUQVVYORR-UHFFFAOYSA-N
XLogP5.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 158959452
1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 148803015
1-(2-methyl-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 159423377
1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
CID 158776686
6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide
CID 51002333
6-chloro-N-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-fluoro-3-phenylmethoxybenzamide
CID 51002335
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
3-(3-chloro-4-phenylmethoxyphenyl)-5-methyl-1H-pyrazole
CID 58913514
6-bromo-2-chloro-3-phenylmethoxybenzoic acid
CID 146035320
2-(8-chloro-5-methoxyquinolin-3-yl)acetic acid
CID 84634455
6-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-fluoro-3-[(4-methylphenyl)methoxy]benzamide
CID 51002546
4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
CID 54042126

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?
The IUPAC name of 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone (CID 157347910) is 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?
The canonical SMILES for 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone is Cc1[nH]nc2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4)c3Cl)cc12.
What is the InChIKey of 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?
The InChIKey is BHEOALUQVVYORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2/c1-13-16-9-15(11-25-22(16)27-26-13)10-18(28)20-17(23)7-8-19(21(20)24)29-12-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,25,26,27).
What are the key properties of 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?
1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone has a molecular weight of 426.30 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 157347910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).