5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C24H25N9O4 — CID 59702834

IUPAC5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn2c(C(C)C)nn(C)c12
InChIInChI=1S/C24H25N9O4/c1-12(2)19-30-31(7)21-17(18(24(3,4)5)29-33(19)21)27-28-20-16(25-6)11-26-32(20)15-9-13(22(34)35)8-14(10-15)23(36)37/h8-12H,1-5,7H3,(H,34,35)(H,36,37)/b28-27+
InChIKeyMDFGSTILOUHETE-BYYHNAKLSA-N
MW503.52 g/mol
LogP5.04
Rot. Bonds6

About 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59702834) has the molecular formula C24H25N9O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID59702834
Molecular FormulaC24H25N9O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn2c(C(C)C)nn(C)c12
InChIInChI=1S/C24H25N9O4/c1-12(2)19-30-31(7)21-17(18(24(3,4)5)29-33(19)21)27-28-20-16(25-6)11-26-32(20)15-9-13(22(34)35)8-14(10-15)23(36)37/h8-12H,1-5,7H3,(H,34,35)(H,36,37)/b28-27+
InChIKeyMDFGSTILOUHETE-BYYHNAKLSA-N
XLogP5.04
TPSA156.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 59702834) is 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is [C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn2c(C(C)C)nn(C)c12.
What is the InChIKey of 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is MDFGSTILOUHETE-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H25N9O4/c1-12(2)19-30-31(7)21-17(18(24(3,4)5)29-33(19)21)27-28-20-16(25-6)11-26-32(20)15-9-13(22(34)35)8-14(10-15)23(36)37/h8-12H,1-5,7H3,(H,34,35)(H,36,37)/b28-27+.
What are the key properties of 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59702834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).