4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid

C25H24IN5O3 — CID 68757565

IUPAC4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(I)c3c(N4CCN(C(=O)O)CC4)c(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C25H24IN5O3/c1-34-19-9-7-17(8-10-19)16-31-24-21(23(26)28-31)22(29-11-13-30(14-12-29)25(32)33)20(15-27-24)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,32,33)
InChIKeyAWYJVFMKUATFFU-UHFFFAOYSA-N
MW569.40 g/mol
LogP4.56
Rot. Bonds5

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

4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid (PubChem CID 68757565) has the molecular formula C25H24IN5O3 and a molecular weight of 569.40 g/mol. Its IUPAC name is 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
PubChem CID68757565
Molecular FormulaC25H24IN5O3
Molecular Weight569.40 g/mol
Exact Mass569.09
IUPAC Name4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(I)c3c(N4CCN(C(=O)O)CC4)c(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C25H24IN5O3/c1-34-19-9-7-17(8-10-19)16-31-24-21(23(26)28-31)22(29-11-13-30(14-12-29)25(32)33)20(15-27-24)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,32,33)
InChIKeyAWYJVFMKUATFFU-UHFFFAOYSA-N
XLogP4.56
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
CID 68759222
tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68759898
[4-[1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methylcarbamic acid
CID 69197770
tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68769357
4-(2-fluorophenoxy)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 141188425
1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol
CID 118623645
(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31116432
3-[(4-methoxyphenyl)methyl]-1-methyl-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridine-7-carbonyl chloride
CID 91073110
1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylic acid
CID 175377648
1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549754
5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
CID 126622966
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118623301

Frequently Asked Questions

What is the IUPAC name of 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid (CID 68757565) is 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid is COc1ccc(Cn2nc(I)c3c(N4CCN(C(=O)O)CC4)c(-c4ccccc4)cnc32)cc1.
What is the InChIKey of 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is AWYJVFMKUATFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN5O3/c1-34-19-9-7-17(8-10-19)16-31-24-21(23(26)28-31)22(29-11-13-30(14-12-29)25(32)33)20(15-27-24)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,32,33).
What are the key properties of 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?
4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 569.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68757565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).