5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile

C22H20N18 — CID 135979375

IUPAC5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile
SMILES[C-]#[N+]c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C22H20N18/c1-11-17(31-33-21-13(7-23)8-29-37(21)4)19(24)39(35-11)15-6-16(28-10-27-15)40-20(25)18(12(2)36-40)32-34-22-14(26-3)9-30-38(22)5/h6,8-10H,24-25H2,1-2,4-5H3/b33-31+,34-32+
InChIKeyGWWUDPOAXSTGME-FMWAKIAMSA-N
MW536.53 g/mol
LogP3.35
Rot. Bonds6

About 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile

5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile (PubChem CID 135979375) has the molecular formula C22H20N18 and a molecular weight of 536.53 g/mol. Its IUPAC name is 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile
PubChem CID135979375
Molecular FormulaC22H20N18
Molecular Weight536.53 g/mol
Exact Mass536.21
IUPAC Name5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile
SMILES[C-]#[N+]c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C22H20N18/c1-11-17(31-33-21-13(7-23)8-29-37(21)4)19(24)39(35-11)15-6-16(28-10-27-15)40-20(25)18(12(2)36-40)32-34-22-14(26-3)9-30-38(22)5/h6,8-10H,24-25H2,1-2,4-5H3/b33-31+,34-32+
InChIKeyGWWUDPOAXSTGME-FMWAKIAMSA-N
XLogP3.35
TPSA226.69 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile (CID 135979375) is 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile is [C-]#[N+]c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)cnn4C)c3N)ncn2)c1N.
What is the InChIKey of 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile?
The InChIKey is GWWUDPOAXSTGME-FMWAKIAMSA-N. The full InChI is InChI=1S/C22H20N18/c1-11-17(31-33-21-13(7-23)8-29-37(21)4)19(24)39(35-11)15-6-16(28-10-27-15)40-20(25)18(12(2)36-40)32-34-22-14(26-3)9-30-38(22)5/h6,8-10H,24-25H2,1-2,4-5H3/b33-31+,34-32+.
What are the key properties of 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile?
5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile has a molecular weight of 536.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-1-[6-[5-amino-4-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 135979375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).