4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine

C16H19N5 — CID 159709747

IUPAC4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine
SMILESCCCCNc1cc(N)nc2cc(-n3cccn3)ccc12
InChIInChI=1S/C16H19N5/c1-2-3-7-18-14-11-16(17)20-15-10-12(5-6-13(14)15)21-9-4-8-19-21/h4-6,8-11H,2-3,7H2,1H3,(H3,17,18,20)
InChIKeyZYSRCAASIZOOKT-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.21
Rot. Bonds5

About 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine

4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine (PubChem CID 159709747) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine
PubChem CID159709747
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine
SMILESCCCCNc1cc(N)nc2cc(-n3cccn3)ccc12
InChIInChI=1S/C16H19N5/c1-2-3-7-18-14-11-16(17)20-15-10-12(5-6-13(14)15)21-9-4-8-19-21/h4-6,8-11H,2-3,7H2,1H3,(H3,17,18,20)
InChIKeyZYSRCAASIZOOKT-UHFFFAOYSA-N
XLogP3.21
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine?
The IUPAC name of 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine (CID 159709747) is 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine.
What is the SMILES notation for 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine?
The canonical SMILES for 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine is CCCCNc1cc(N)nc2cc(-n3cccn3)ccc12.
What is the InChIKey of 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine?
The InChIKey is ZYSRCAASIZOOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-3-7-18-14-11-16(17)20-15-10-12(5-6-13(14)15)21-9-4-8-19-21/h4-6,8-11H,2-3,7H2,1H3,(H3,17,18,20).
What are the key properties of 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine?
4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine has a molecular weight of 281.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-7-pyrazol-1-ylquinoline-2,4-diamine is sourced from PubChem (CID 159709747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).