1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide

C25H25ClN4O — CID 92692683

IUPAC1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC[C@@H](C)c2ccccc2)c2c(C)nn(-c3cccc(Cl)c3C)c2n1
InChIInChI=1S/C25H25ClN4O/c1-15(19-9-6-5-7-10-19)14-27-25(31)20-13-16(2)28-24-23(20)18(4)29-30(24)22-12-8-11-21(26)17(22)3/h5-13,15H,14H2,1-4H3,(H,27,31)/t15-/m1/s1
InChIKeyYXTYYNZSCKUVOT-OAHLLOKOSA-N
MW432.96 g/mol
LogP5.53
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide

1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 92692683) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID92692683
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC[C@@H](C)c2ccccc2)c2c(C)nn(-c3cccc(Cl)c3C)c2n1
InChIInChI=1S/C25H25ClN4O/c1-15(19-9-6-5-7-10-19)14-27-25(31)20-13-16(2)28-24-23(20)18(4)29-30(24)22-12-8-11-21(26)17(22)3/h5-13,15H,14H2,1-4H3,(H,27,31)/t15-/m1/s1
InChIKeyYXTYYNZSCKUVOT-OAHLLOKOSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.96
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-1-(4-methylphenyl)-N-[(2R)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 92687692
1,3,6-trimethyl-N-[(2R)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 32753002
1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928020
1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928025
1-(3-chloro-2-methylphenyl)-N-(4-ethylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927974
1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927998
1-(2-chlorophenyl)-3,6-dimethyl-N-[(2S)-4-phenylbutan-2-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 92665267
1-(3-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927965
N-(2,2-difluoroethyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 17026180
1-(2-chlorophenyl)-3,6-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863946
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863949
1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863988

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide (CID 92692683) is 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NC[C@@H](C)c2ccccc2)c2c(C)nn(-c3cccc(Cl)c3C)c2n1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is YXTYYNZSCKUVOT-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25ClN4O/c1-15(19-9-6-5-7-10-19)14-27-25(31)20-13-16(2)28-24-23(20)18(4)29-30(24)22-12-8-11-21(26)17(22)3/h5-13,15H,14H2,1-4H3,(H,27,31)/t15-/m1/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 432.96 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 92692683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).