3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid

C31H27N5O6 — CID 22900483

IUPAC3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
SMILESCC1=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2N(c2ccc(C(=O)O)cc2)C(=O)/C1=N/c1c(C)cc(N(C)C)cc1C
InChIInChI=1S/C31H27N5O6/c1-16-13-23(34(4)5)14-17(2)25(16)32-26-18(3)24-27(35(29(26)38)21-11-9-19(10-12-21)30(39)40)33-36(28(24)37)22-8-6-7-20(15-22)31(41)42/h6-15H,1-5H3,(H,39,40)(H,41,42)/b32-26+
InChIKeyBDVNEJPWWFQCQF-HMZBKAONSA-N
MW565.59 g/mol
LogP4.56
Rot. Bonds6

About 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid

3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid (PubChem CID 22900483) has the molecular formula C31H27N5O6 and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
PubChem CID22900483
Molecular FormulaC31H27N5O6
Molecular Weight565.59 g/mol
Exact Mass565.20
IUPAC Name3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
SMILESCC1=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2N(c2ccc(C(=O)O)cc2)C(=O)/C1=N/c1c(C)cc(N(C)C)cc1C
InChIInChI=1S/C31H27N5O6/c1-16-13-23(34(4)5)14-17(2)25(16)32-26-18(3)24-27(35(29(26)38)21-11-9-19(10-12-21)30(39)40)33-36(28(24)37)22-8-6-7-20(15-22)31(41)42/h6-15H,1-5H3,(H,39,40)(H,41,42)/b32-26+
InChIKeyBDVNEJPWWFQCQF-HMZBKAONSA-N
XLogP4.56
TPSA143.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 22900471
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid
CID 23523646
3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 71166009
4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 23523676
3-(5-methylimidazol-1-yl)benzoic acid
CID 82512347
3-(4-methylimidazol-1-yl)benzoic acid
CID 82512349
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755
3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid
CID 20713135
3-[(4Z)-3-methyl-4-[[4-(4-methylsulfanylpiperazin-1-yl)phenyl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 143349190

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid?
The IUPAC name of 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid (CID 22900483) is 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid?
The canonical SMILES for 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid is CC1=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2N(c2ccc(C(=O)O)cc2)C(=O)/C1=N/c1c(C)cc(N(C)C)cc1C.
What is the InChIKey of 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid?
The InChIKey is BDVNEJPWWFQCQF-HMZBKAONSA-N. The full InChI is InChI=1S/C31H27N5O6/c1-16-13-23(34(4)5)14-17(2)25(16)32-26-18(3)24-27(35(29(26)38)21-11-9-19(10-12-21)30(39)40)33-36(28(24)37)22-8-6-7-20(15-22)31(41)42/h6-15H,1-5H3,(H,39,40)(H,41,42)/b32-26+.
What are the key properties of 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid?
3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid has a molecular weight of 565.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 22900483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).