tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate

C28H33N7O3 — CID 159234034

IUPACtert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCc1[nH]nc(C(=O)Cc2cnc3n[nH]c(-c4cccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)c3c2)c1C
InChIInChI=1S/C28H33N7O3/c1-17-18(2)30-31-24(17)23(36)14-19-13-22-25(32-33-26(22)29-16-19)20-7-6-8-21(15-20)34-9-11-35(12-10-34)27(37)38-28(3,4)5/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,30,31)(H,29,32,33)
InChIKeyUPRQLOSCMXSZNU-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 159234034) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID159234034
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Nametert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCc1[nH]nc(C(=O)Cc2cnc3n[nH]c(-c4cccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)c3c2)c1C
InChIInChI=1S/C28H33N7O3/c1-17-18(2)30-31-24(17)23(36)14-19-13-22-25(32-33-26(22)29-16-19)20-7-6-8-21(15-20)34-9-11-35(12-10-34)27(37)38-28(3,4)5/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,30,31)(H,29,32,33)
InChIKeyUPRQLOSCMXSZNU-UHFFFAOYSA-N
XLogP4.45
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 58354591
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate (CID 159234034) is tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate is Cc1[nH]nc(C(=O)Cc2cnc3n[nH]c(-c4cccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)c3c2)c1C.
What is the InChIKey of tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is UPRQLOSCMXSZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-17-18(2)30-31-24(17)23(36)14-19-13-22-25(32-33-26(22)29-16-19)20-7-6-8-21(15-20)34-9-11-35(12-10-34)27(37)38-28(3,4)5/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,30,31)(H,29,32,33).
What are the key properties of tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 159234034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).