2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate

C30H30N16O4 — CID 135979373

IUPAC2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccn2)c(N)c1/N=N/c1c(C(=O)OCCOC(=O)c2cnn(C)c2/N=N/c2c(C)nn(-c3ccccn3)c2N)cnn1C
InChIInChI=1S/C30H30N16O4/c1-17-23(25(31)45(41-17)21-9-5-7-11-33-21)37-39-27-19(15-35-43(27)3)29(47)49-13-14-50-30(48)20-16-36-44(4)28(20)40-38-24-18(2)42-46(26(24)32)22-10-6-8-12-34-22/h5-12,15-16H,13-14,31-32H2,1-4H3/b39-37+,40-38+
InChIKeyKMTJVMICGRGBGL-HVMBLDELSA-N
MW678.68 g/mol
LogP3.94
Rot. Bonds11

About 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate

2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979373) has the molecular formula C30H30N16O4 and a molecular weight of 678.68 g/mol. Its IUPAC name is 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979373
Molecular FormulaC30H30N16O4
Molecular Weight678.68 g/mol
Exact Mass678.26
IUPAC Name2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccn2)c(N)c1/N=N/c1c(C(=O)OCCOC(=O)c2cnn(C)c2/N=N/c2c(C)nn(-c3ccccn3)c2N)cnn1C
InChIInChI=1S/C30H30N16O4/c1-17-23(25(31)45(41-17)21-9-5-7-11-33-21)37-39-27-19(15-35-43(27)3)29(47)49-13-14-50-30(48)20-16-36-44(4)28(20)40-38-24-18(2)42-46(26(24)32)22-10-6-8-12-34-22/h5-12,15-16H,13-14,31-32H2,1-4H3/b39-37+,40-38+
InChIKeyKMTJVMICGRGBGL-HVMBLDELSA-N
XLogP3.94
TPSA251.14 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979373) is 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate is Cc1nn(-c2ccccn2)c(N)c1/N=N/c1c(C(=O)OCCOC(=O)c2cnn(C)c2/N=N/c2c(C)nn(-c3ccccn3)c2N)cnn1C.
What is the InChIKey of 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is KMTJVMICGRGBGL-HVMBLDELSA-N. The full InChI is InChI=1S/C30H30N16O4/c1-17-23(25(31)45(41-17)21-9-5-7-11-33-21)37-39-27-19(15-35-43(27)3)29(47)49-13-14-50-30(48)20-16-36-44(4)28(20)40-38-24-18(2)42-46(26(24)32)22-10-6-8-12-34-22/h5-12,15-16H,13-14,31-32H2,1-4H3/b39-37+,40-38+.
What are the key properties of 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate?
2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 678.68 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carbonyl]oxyethyl 5-[(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).