tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate

C29H33N5O3 — CID 67449422

IUPACtert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C29H33N5O3/c1-20-26-25(36-5)19-24(30-27(26)34(31-20)23-9-7-6-8-10-23)21-11-13-22(14-12-21)32-15-17-33(18-16-32)28(35)37-29(2,3)4/h6-14,19H,15-18H2,1-5H3
InChIKeyKHYXKOOLBGDFNQ-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.46
Rot. Bonds4

About tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate (PubChem CID 67449422) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate
PubChem CID67449422
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Nametert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C29H33N5O3/c1-20-26-25(36-5)19-24(30-27(26)34(31-20)23-9-7-6-8-10-23)21-11-13-22(14-12-21)32-15-17-33(18-16-32)28(35)37-29(2,3)4/h6-14,19H,15-18H2,1-5H3
InChIKeyKHYXKOOLBGDFNQ-UHFFFAOYSA-N
XLogP5.46
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743323
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20901421
tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 59511242
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
[2-oxo-2-(4-phenylphenyl)ethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23937902
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate
CID 89494288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate (CID 67449422) is tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate is COc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is KHYXKOOLBGDFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20-26-25(36-5)19-24(30-27(26)34(31-20)23-9-7-6-8-10-23)21-11-13-22(14-12-21)32-15-17-33(18-16-32)28(35)37-29(2,3)4/h6-14,19H,15-18H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67449422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).