N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C24H20ClN5O — CID 55727047

IUPACN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c2c(C)nn(C)c2n1
InChIInChI=1S/C24H20ClN5O/c1-14-11-19(22-15(2)29-30(3)23(22)27-14)24(31)28-17-9-10-18(21(25)12-17)20(13-26)16-7-5-4-6-8-16/h4-12,20H,1-3H3,(H,28,31)
InChIKeyPUXMRYXKWWDTGT-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.15
Rot. Bonds4

About N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 55727047) has the molecular formula C24H20ClN5O and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID55727047
Molecular FormulaC24H20ClN5O
Molecular Weight429.91 g/mol
Exact Mass429.14
IUPAC NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c2c(C)nn(C)c2n1
InChIInChI=1S/C24H20ClN5O/c1-14-11-19(22-15(2)29-30(3)23(22)27-14)24(31)28-17-9-10-18(21(25)12-17)20(13-26)16-7-5-4-6-8-16/h4-12,20H,1-3H3,(H,28,31)
InChIKeyPUXMRYXKWWDTGT-UHFFFAOYSA-N
XLogP5.15
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55779869
N-(3-chloro-4-cyanophenyl)-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46687747
1,3,6-trimethyl-N-[4-(2-methylpropanoylamino)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 31864419
N-(3-iodophenyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621285
1,3,6-trimethyl-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 26249415
N-(3,4-dimethoxyphenyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621214
N-(1,1-diphenylpropan-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55588598
1,3,6-trimethyl-N-[(2R)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 32753002
N-(4-chloro-2-methylphenyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16609333
N-(1-benzyl-1,2,4-triazol-3-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55857031
1,3,6-trimethyl-N-(4-propylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 24627619

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 55727047) is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c2c(C)nn(C)c2n1.
What is the InChIKey of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is PUXMRYXKWWDTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O/c1-14-11-19(22-15(2)29-30(3)23(22)27-14)24(31)28-17-9-10-18(21(25)12-17)20(13-26)16-7-5-4-6-8-16/h4-12,20H,1-3H3,(H,28,31).
What are the key properties of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55727047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).