1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone

C25H29N7O — CID 19489351

IUPAC1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)Cn2nc(C)c3c(-c4ccccc4)ccnc32)CC1
InChIInChI=1S/C25H29N7O/c1-18-21(15-29(3)27-18)16-30-11-13-31(14-12-30)23(33)17-32-25-24(19(2)28-32)22(9-10-26-25)20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyQNMMCZKKJNDPLZ-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone

1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone (PubChem CID 19489351) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone
PubChem CID19489351
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)Cn2nc(C)c3c(-c4ccccc4)ccnc32)CC1
InChIInChI=1S/C25H29N7O/c1-18-21(15-29(3)27-18)16-30-11-13-31(14-12-30)23(33)17-32-25-24(19(2)28-32)22(9-10-26-25)20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyQNMMCZKKJNDPLZ-UHFFFAOYSA-N
XLogP2.79
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485074
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485086
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19481776
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19487033
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19506111
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485075
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19485232
2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 19485264
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19482198
2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19506135
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531391
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 19531415

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone?
The IUPAC name of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone (CID 19489351) is 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone?
The canonical SMILES for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone is Cc1nn(C)cc1CN1CCN(C(=O)Cn2nc(C)c3c(-c4ccccc4)ccnc32)CC1.
What is the InChIKey of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone?
The InChIKey is QNMMCZKKJNDPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-18-21(15-29(3)27-18)16-30-11-13-31(14-12-30)23(33)17-32-25-24(19(2)28-32)22(9-10-26-25)20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3.
What are the key properties of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone?
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone has a molecular weight of 443.56 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone is sourced from PubChem (CID 19489351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).