5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile

C30H24N22 — CID 88576037

IUPAC5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile
SMILES[C-]#[N+]c1c(C)nn(-c2cnccn2)c1/N=N/c1c(C)nn(-c2ccnc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4cnccn4)c3N)n2)c1N
InChIInChI=1S/C30H24N22/c1-15-19(12-31)28(50(45-15)21-13-35-8-10-37-21)43-41-24-17(3)48-52(27(24)33)30-39-7-6-20(40-30)49-26(32)23(16(2)46-49)42-44-29-25(34-5)18(4)47-51(29)22-14-36-9-11-38-22/h6-11,13-14H,32-33H2,1-4H3/b43-41+,44-42+
InChIKeyNENIVPBTAWQKQJ-CHQNLTHESA-N
MW692.68 g/mol
LogP4.45
Rot. Bonds8

About 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile

5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile (PubChem CID 88576037) has the molecular formula C30H24N22 and a molecular weight of 692.68 g/mol. Its IUPAC name is 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile
PubChem CID88576037
Molecular FormulaC30H24N22
Molecular Weight692.68 g/mol
Exact Mass692.26
IUPAC Name5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile
SMILES[C-]#[N+]c1c(C)nn(-c2cnccn2)c1/N=N/c1c(C)nn(-c2ccnc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4cnccn4)c3N)n2)c1N
InChIInChI=1S/C30H24N22/c1-15-19(12-31)28(50(45-15)21-13-35-8-10-37-21)43-41-24-17(3)48-52(27(24)33)30-39-7-6-20(40-30)49-26(32)23(16(2)46-49)42-44-29-25(34-5)18(4)47-51(29)22-14-36-9-11-38-22/h6-11,13-14H,32-33H2,1-4H3/b43-41+,44-42+
InChIKeyNENIVPBTAWQKQJ-CHQNLTHESA-N
XLogP4.45
TPSA278.25 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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'}

Analyze 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile (CID 88576037) is 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile is [C-]#[N+]c1c(C)nn(-c2cnccn2)c1/N=N/c1c(C)nn(-c2ccnc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4cnccn4)c3N)n2)c1N.
What is the InChIKey of 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile?
The InChIKey is NENIVPBTAWQKQJ-CHQNLTHESA-N. The full InChI is InChI=1S/C30H24N22/c1-15-19(12-31)28(50(45-15)21-13-35-8-10-37-21)43-41-24-17(3)48-52(27(24)33)30-39-7-6-20(40-30)49-26(32)23(16(2)46-49)42-44-29-25(34-5)18(4)47-51(29)22-14-36-9-11-38-22/h6-11,13-14H,32-33H2,1-4H3/b43-41+,44-42+.
What are the key properties of 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile?
5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile has a molecular weight of 692.68 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyrazin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 88576037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).