8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid

C33H20BrN5O2 — CID 56951207

IUPAC8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(-c3c[nH]c4ccc(Br)cc34)c(C#N)c(-c3cccc4cccc(C(=O)O)c34)c12
InChIInChI=1S/C33H20BrN5O2/c1-18-28-30(22-11-5-7-19-8-6-12-23(29(19)22)33(40)41)25(16-35)31(26-17-36-27-14-13-20(34)15-24(26)27)37-32(28)39(38-18)21-9-3-2-4-10-21/h2-15,17,36H,1H3,(H,40,41)
InChIKeyQTUIIXHXWQWDGF-UHFFFAOYSA-N
MW598.46 g/mol
LogP8.03
Rot. Bonds4

About 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid

8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid (PubChem CID 56951207) has the molecular formula C33H20BrN5O2 and a molecular weight of 598.46 g/mol. Its IUPAC name is 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid
PubChem CID56951207
Molecular FormulaC33H20BrN5O2
Molecular Weight598.46 g/mol
Exact Mass597.08
IUPAC Name8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(-c3c[nH]c4ccc(Br)cc34)c(C#N)c(-c3cccc4cccc(C(=O)O)c34)c12
InChIInChI=1S/C33H20BrN5O2/c1-18-28-30(22-11-5-7-19-8-6-12-23(29(19)22)33(40)41)25(16-35)31(26-17-36-27-14-13-20(34)15-24(26)27)37-32(28)39(38-18)21-9-3-2-4-10-21/h2-15,17,36H,1H3,(H,40,41)
InChIKeyQTUIIXHXWQWDGF-UHFFFAOYSA-N
XLogP8.03
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.46
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethylformamide;6-(1H-indol-3-yl)-3-methyl-4-(4-methylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 139060110
6-amino-4-(1H-indol-3-yl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 4886426
8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid
CID 56950197
4-(2-hydroxyphenyl)-6-(3-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 162655433
3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 18802094
N-(4-bromophenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863859
2-(5-bromo-1H-indole-3-carbonyl)benzoic acid
CID 43329854
6-amino-3-methyl-1-phenyl-4-(2,3,4-trimethoxyphenyl)pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 4896111
4-(4-methoxyphenyl)-3-methyl-6-(2-oxopropoxy)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 7023171
2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 59930142
4-(4-bromophenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135856974
3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carbonitrile
CID 45123383

Frequently Asked Questions

What is the IUPAC name of 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid (CID 56951207) is 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid is Cc1nn(-c2ccccc2)c2nc(-c3c[nH]c4ccc(Br)cc34)c(C#N)c(-c3cccc4cccc(C(=O)O)c34)c12.
What is the InChIKey of 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid?
The InChIKey is QTUIIXHXWQWDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN5O2/c1-18-28-30(22-11-5-7-19-8-6-12-23(29(19)22)33(40)41)25(16-35)31(26-17-36-27-14-13-20(34)15-24(26)27)37-32(28)39(38-18)21-9-3-2-4-10-21/h2-15,17,36H,1H3,(H,40,41).
What are the key properties of 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid?
8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid has a molecular weight of 598.46 g/mol, XLogP of 8.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 56951207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).