4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid

C35H25N19O9 — CID 135999926

IUPAC4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid
SMILESCc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)O)c(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1ccc(C(=O)O)c(OCO)c1
InChIInChI=1S/C35H25N19O9/c1-14-24(45-47-28-16(9-36)11-40-51(28)18-3-5-20(30(56)57)22(7-18)32(60)61)26(38)53(49-14)33-42-34(44-35(62)43-33)54-27(39)25(15(2)50-54)46-48-29-17(10-37)12-41-52(29)19-4-6-21(31(58)59)23(8-19)63-13-55/h3-8,11-12,55H,13,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62)/b47-45+,48-46+
InChIKeyIJFJEWFVNLYALX-MLGMXDONSA-N
MW855.71 g/mol
LogP3.10
Rot. Bonds13

About 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid

4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid (PubChem CID 135999926) has the molecular formula C35H25N19O9 and a molecular weight of 855.71 g/mol. Its IUPAC name is 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid.

Molecular Properties

Compound Name4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid
PubChem CID135999926
Molecular FormulaC35H25N19O9
Molecular Weight855.71 g/mol
Exact Mass855.21
IUPAC Name4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid
SMILESCc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)O)c(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1ccc(C(=O)O)c(OCO)c1
InChIInChI=1S/C35H25N19O9/c1-14-24(45-47-28-16(9-36)11-40-51(28)18-3-5-20(30(56)57)22(7-18)32(60)61)26(38)53(49-14)33-42-34(44-35(62)43-33)54-27(39)25(15(2)50-54)46-48-29-17(10-37)12-41-52(29)19-4-6-21(31(58)59)23(8-19)63-13-55/h3-8,11-12,55H,13,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62)/b47-45+,48-46+
InChIKeyIJFJEWFVNLYALX-MLGMXDONSA-N
XLogP3.10
TPSA420.60 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.71
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid?
The IUPAC name of 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid (CID 135999926) is 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid.
What is the SMILES notation for 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid?
The canonical SMILES for 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid is Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)O)c(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1ccc(C(=O)O)c(OCO)c1.
What is the InChIKey of 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid?
The InChIKey is IJFJEWFVNLYALX-MLGMXDONSA-N. The full InChI is InChI=1S/C35H25N19O9/c1-14-24(45-47-28-16(9-36)11-40-51(28)18-3-5-20(30(56)57)22(7-18)32(60)61)26(38)53(49-14)33-42-34(44-35(62)43-33)54-27(39)25(15(2)50-54)46-48-29-17(10-37)12-41-52(29)19-4-6-21(31(58)59)23(8-19)63-13-55/h3-8,11-12,55H,13,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62)/b47-45+,48-46+.
What are the key properties of 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid?
4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid has a molecular weight of 855.71 g/mol, XLogP of 3.10, 13 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxy-3-(hydroxymethoxy)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid is sourced from PubChem (CID 135999926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).