N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine

C22H24N6 — CID 72700414

IUPACN,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine
SMILESc1cnn(-c2ccc(CNCCNCc3ccc(-n4cccn4)cc3)cc2)c1
InChIInChI=1S/C22H24N6/c1-11-25-27(15-1)21-7-3-19(4-8-21)17-23-13-14-24-18-20-5-9-22(10-6-20)28-16-2-12-26-28/h1-12,15-16,23-24H,13-14,17-18H2
InChIKeyGXRDIIPKXIJIRO-UHFFFAOYSA-N
MW372.48 g/mol
LogP2.94
Rot. Bonds9

About N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine

N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine (PubChem CID 72700414) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine
PubChem CID72700414
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC NameN,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine
SMILESc1cnn(-c2ccc(CNCCNCc3ccc(-n4cccn4)cc3)cc2)c1
InChIInChI=1S/C22H24N6/c1-11-25-27(15-1)21-7-3-19(4-8-21)17-23-13-14-24-18-20-5-9-22(10-6-20)28-16-2-12-26-28/h1-12,15-16,23-24H,13-14,17-18H2
InChIKeyGXRDIIPKXIJIRO-UHFFFAOYSA-N
XLogP2.94
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine (CID 72700414) is N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine is c1cnn(-c2ccc(CNCCNCc3ccc(-n4cccn4)cc3)cc2)c1.
What is the InChIKey of N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is GXRDIIPKXIJIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-11-25-27(15-1)21-7-3-19(4-8-21)17-23-13-14-24-18-20-5-9-22(10-6-20)28-16-2-12-26-28/h1-12,15-16,23-24H,13-14,17-18H2.
What are the key properties of N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine?
N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 372.48 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 72700414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).