3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate

C46H38N8O4 — CID 175950723

IUPAC3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1.Cc1nccc(C(=O)O)c1NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H18N4O2.C23H20N4O2/c1-29-23(28)20-12-13-24-15-21(20)25-14-18-16-27(19-10-6-3-7-11-19)26-22(18)17-8-4-2-5-9-17;1-16-21(20(23(28)29)12-13-24-16)25-14-18-15-27(19-10-6-3-7-11-19)26-22(18)17-8-4-2-5-9-17/h2-16H,1H3;2-13,15,25H,14H2,1H3,(H,28,29)/b25-14+;
InChIKeyPKTYRKGBZZWTGA-WJKHLOCDSA-N
MW766.86 g/mol
LogP9.02
Rot. Bonds11

About 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate

3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate (PubChem CID 175950723) has the molecular formula C46H38N8O4 and a molecular weight of 766.86 g/mol. Its IUPAC name is 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate.

Molecular Properties

Compound Name3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate
PubChem CID175950723
Molecular FormulaC46H38N8O4
Molecular Weight766.86 g/mol
Exact Mass766.30
IUPAC Name3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1.Cc1nccc(C(=O)O)c1NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H18N4O2.C23H20N4O2/c1-29-23(28)20-12-13-24-15-21(20)25-14-18-16-27(19-10-6-3-7-11-19)26-22(18)17-8-4-2-5-9-17;1-16-21(20(23(28)29)12-13-24-16)25-14-18-15-27(19-10-6-3-7-11-19)26-22(18)17-8-4-2-5-9-17/h2-16H,1H3;2-13,15,25H,14H2,1H3,(H,28,29)/b25-14+;
InChIKeyPKTYRKGBZZWTGA-WJKHLOCDSA-N
XLogP9.02
TPSA149.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate?
The IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate (CID 175950723) is 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate.
What is the SMILES notation for 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate?
The canonical SMILES for 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate is COC(=O)c1ccncc1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1.Cc1nccc(C(=O)O)c1NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate?
The InChIKey is PKTYRKGBZZWTGA-WJKHLOCDSA-N. The full InChI is InChI=1S/C23H18N4O2.C23H20N4O2/c1-29-23(28)20-12-13-24-15-21(20)25-14-18-16-27(19-10-6-3-7-11-19)26-22(18)17-8-4-2-5-9-17;1-16-21(20(23(28)29)12-13-24-16)25-14-18-15-27(19-10-6-3-7-11-19)26-22(18)17-8-4-2-5-9-17/h2-16H,1H3;2-13,15,25H,14H2,1H3,(H,28,29)/b25-14+;.
What are the key properties of 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate?
3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate has a molecular weight of 766.86 g/mol, XLogP of 9.02, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diphenylpyrazol-4-yl)methylamino]-2-methylpyridine-4-carboxylic acid;methyl 3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxylate is sourced from PubChem (CID 175950723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).