4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid

C38H37N7O4 — CID 68763082

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1ccc(Cn2cc(/C=C/c3nn(Cc4ccc(OC)cc4)c4ncc(-c5ccccc5)c(N5CCN(C(=O)O)CC5)c34)cn2)cc1
InChIInChI=1S/C38H37N7O4/c1-48-31-13-8-27(9-14-31)24-44-25-29(22-40-44)12-17-34-35-36(42-18-20-43(21-19-42)38(46)47)33(30-6-4-3-5-7-30)23-39-37(35)45(41-34)26-28-10-15-32(49-2)16-11-28/h3-17,22-23,25H,18-21,24,26H2,1-2H3,(H,46,47)/b17-12+
InChIKeyIMWMMXYHZGZWPS-SFQUDFHCSA-N
MW655.76 g/mol
LogP6.38
Rot. Bonds10

About 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid

4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid (PubChem CID 68763082) has the molecular formula C38H37N7O4 and a molecular weight of 655.76 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
PubChem CID68763082
Molecular FormulaC38H37N7O4
Molecular Weight655.76 g/mol
Exact Mass655.29
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1ccc(Cn2cc(/C=C/c3nn(Cc4ccc(OC)cc4)c4ncc(-c5ccccc5)c(N5CCN(C(=O)O)CC5)c34)cn2)cc1
InChIInChI=1S/C38H37N7O4/c1-48-31-13-8-27(9-14-31)24-44-25-29(22-40-44)12-17-34-35-36(42-18-20-43(21-19-42)38(46)47)33(30-6-4-3-5-7-30)23-39-37(35)45(41-34)26-28-10-15-32(49-2)16-11-28/h3-17,22-23,25H,18-21,24,26H2,1-2H3,(H,46,47)/b17-12+
InChIKeyIMWMMXYHZGZWPS-SFQUDFHCSA-N
XLogP6.38
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid (CID 68763082) is 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid is COc1ccc(Cn2cc(/C=C/c3nn(Cc4ccc(OC)cc4)c4ncc(-c5ccccc5)c(N5CCN(C(=O)O)CC5)c34)cn2)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is IMWMMXYHZGZWPS-SFQUDFHCSA-N. The full InChI is InChI=1S/C38H37N7O4/c1-48-31-13-8-27(9-14-31)24-44-25-29(22-40-44)12-17-34-35-36(42-18-20-43(21-19-42)38(46)47)33(30-6-4-3-5-7-30)23-39-37(35)45(41-34)26-28-10-15-32(49-2)16-11-28/h3-17,22-23,25H,18-21,24,26H2,1-2H3,(H,46,47)/b17-12+.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?
4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 655.76 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68763082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).