2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol

C21H18ClN3O — CID 162648003

IUPAC2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol
SMILESCc1ccc(-n2nc(C)c3cc(Cl)c(-c4cc(C)ccc4O)nc32)cc1
InChIInChI=1S/C21H18ClN3O/c1-12-4-7-15(8-5-12)25-21-16(14(3)24-25)11-18(22)20(23-21)17-10-13(2)6-9-19(17)26/h4-11,26H,1-3H3
InChIKeyROFWDCDMMWCZOG-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.37
Rot. Bonds2

About 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol

2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol (PubChem CID 162648003) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol
PubChem CID162648003
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol
SMILESCc1ccc(-n2nc(C)c3cc(Cl)c(-c4cc(C)ccc4O)nc32)cc1
InChIInChI=1S/C21H18ClN3O/c1-12-4-7-15(8-5-12)25-21-16(14(3)24-25)11-18(22)20(23-21)17-10-13(2)6-9-19(17)26/h4-11,26H,1-3H3
InChIKeyROFWDCDMMWCZOG-UHFFFAOYSA-N
XLogP5.37
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Phtpp
CID 11201035
4-{4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol
CID 135402835
4-[3-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol
CID 135409570
4-(2-Hydroxyphenyl)-3-methyl-1-phenyl-6-(4-propylphenyl)pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207566
4-(2-Hydroxyphenyl)-3-methyl-6-(3-methylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207568
6-(3-Ethylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207573
6-(4-Ethylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207580
6-(4-Ethylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207590
6-(4-Cyanophenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207622
6-(4-Chlorophenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207638
4-(2-Hydroxyphenyl)-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207641
4-(2-Hydroxyphenyl)-3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 136201654

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol?
The IUPAC name of 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol (CID 162648003) is 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol.
What is the SMILES notation for 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol?
The canonical SMILES for 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol is Cc1ccc(-n2nc(C)c3cc(Cl)c(-c4cc(C)ccc4O)nc32)cc1.
What is the InChIKey of 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol?
The InChIKey is ROFWDCDMMWCZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-12-4-7-15(8-5-12)25-21-16(14(3)24-25)11-18(22)20(23-21)17-10-13(2)6-9-19(17)26/h4-11,26H,1-3H3.
What are the key properties of 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol?
2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol has a molecular weight of 363.85 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenol is sourced from PubChem (CID 162648003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).