5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

C20H23N9O2 — CID 58106135

IUPAC5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCNc1nc(N(CCO)CCO)cc(C)c1/N=N/c1c(C#N)cnn1-c1ccccn1
InChIInChI=1S/C20H23N9O2/c1-14-11-17(28(7-9-30)8-10-31)25-19(22-2)18(14)26-27-20-15(12-21)13-24-29(20)16-5-3-4-6-23-16/h3-6,11,13,30-31H,7-10H2,1-2H3,(H,22,25)/b27-26+
InChIKeyBJJVHLBDTYVJHH-CYYJNZCTSA-N
MW421.47 g/mol
LogP2.09
Rot. Bonds9

About 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (PubChem CID 58106135) has the molecular formula C20H23N9O2 and a molecular weight of 421.47 g/mol. Its IUPAC name is 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
PubChem CID58106135
Molecular FormulaC20H23N9O2
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCNc1nc(N(CCO)CCO)cc(C)c1/N=N/c1c(C#N)cnn1-c1ccccn1
InChIInChI=1S/C20H23N9O2/c1-14-11-17(28(7-9-30)8-10-31)25-19(22-2)18(14)26-27-20-15(12-21)13-24-29(20)16-5-3-4-6-23-16/h3-6,11,13,30-31H,7-10H2,1-2H3,(H,22,25)/b27-26+
InChIKeyBJJVHLBDTYVJHH-CYYJNZCTSA-N
XLogP2.09
TPSA147.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (CID 58106135) is 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is CNc1nc(N(CCO)CCO)cc(C)c1/N=N/c1c(C#N)cnn1-c1ccccn1.
What is the InChIKey of 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The InChIKey is BJJVHLBDTYVJHH-CYYJNZCTSA-N. The full InChI is InChI=1S/C20H23N9O2/c1-14-11-17(28(7-9-30)8-10-31)25-19(22-2)18(14)26-27-20-15(12-21)13-24-29(20)16-5-3-4-6-23-16/h3-6,11,13,30-31H,7-10H2,1-2H3,(H,22,25)/b27-26+.
What are the key properties of 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile has a molecular weight of 421.47 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 58106135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).