2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone

C32H30ClN3O4 — CID 157330368

IUPAC2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone
SMILESCCc1nn(Cc2ccc(OC)cc2)c2nc(-c3cc(CC(=O)c4cc(OC)cc(OC)c4)ccc3Cl)ccc12
InChIInChI=1S/C32H30ClN3O4/c1-5-29-26-11-13-30(34-32(26)36(35-29)19-20-6-9-23(38-2)10-7-20)27-14-21(8-12-28(27)33)15-31(37)22-16-24(39-3)18-25(17-22)40-4/h6-14,16-18H,5,15,19H2,1-4H3
InChIKeyBFFFYMLSVVYWFL-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.81
Rot. Bonds10

About 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone

2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone (PubChem CID 157330368) has the molecular formula C32H30ClN3O4 and a molecular weight of 556.06 g/mol. Its IUPAC name is 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone
PubChem CID157330368
Molecular FormulaC32H30ClN3O4
Molecular Weight556.06 g/mol
Exact Mass555.19
IUPAC Name2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone
SMILESCCc1nn(Cc2ccc(OC)cc2)c2nc(-c3cc(CC(=O)c4cc(OC)cc(OC)c4)ccc3Cl)ccc12
InChIInChI=1S/C32H30ClN3O4/c1-5-29-26-11-13-30(34-32(26)36(35-29)19-20-6-9-23(38-2)10-7-20)27-14-21(8-12-28(27)33)15-31(37)22-16-24(39-3)18-25(17-22)40-4/h6-14,16-18H,5,15,19H2,1-4H3
InChIKeyBFFFYMLSVVYWFL-UHFFFAOYSA-N
XLogP6.81
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone with MolForge

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Related Compounds

1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone
CID 158200090
3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid
CID 58057620
1-(3-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)ethanone
CID 58027389
6-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25252382
6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone
CID 159870380
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145
1-(3-chloro-5-methylphenyl)-2-(4-methoxyphenyl)ethanone
CID 81323732
2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 52900581
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-2-methoxyphenyl)propan-1-one
CID 70019238
4,6-dichloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 90391274
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone (CID 157330368) is 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone is CCc1nn(Cc2ccc(OC)cc2)c2nc(-c3cc(CC(=O)c4cc(OC)cc(OC)c4)ccc3Cl)ccc12.
What is the InChIKey of 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone?
The InChIKey is BFFFYMLSVVYWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4/c1-5-29-26-11-13-30(34-32(26)36(35-29)19-20-6-9-23(38-2)10-7-20)27-14-21(8-12-28(27)33)15-31(37)22-16-24(39-3)18-25(17-22)40-4/h6-14,16-18H,5,15,19H2,1-4H3.
What are the key properties of 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone?
2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone has a molecular weight of 556.06 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]phenyl]-1-(3,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 157330368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).