(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine

C13H16N4O — CID 59705404

IUPAC(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine
SMILESCC/C(C)=N/OCc1ccc(-n2cccn2)nc1
InChIInChI=1S/C13H16N4O/c1-3-11(2)16-18-10-12-5-6-13(14-9-12)17-8-4-7-15-17/h4-9H,3,10H2,1-2H3/b16-11+
InChIKeyZQUULKVMYXZYAT-LFIBNONCSA-N
MW244.30 g/mol
LogP2.57
Rot. Bonds5

About (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine

(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine (PubChem CID 59705404) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine.

Molecular Properties

Compound Name(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine
PubChem CID59705404
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine
SMILESCC/C(C)=N/OCc1ccc(-n2cccn2)nc1
InChIInChI=1S/C13H16N4O/c1-3-11(2)16-18-10-12-5-6-13(14-9-12)17-8-4-7-15-17/h4-9H,3,10H2,1-2H3/b16-11+
InChIKeyZQUULKVMYXZYAT-LFIBNONCSA-N
XLogP2.57
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine?
The IUPAC name of (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine (CID 59705404) is (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine.
What is the SMILES notation for (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine?
The canonical SMILES for (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine is CC/C(C)=N/OCc1ccc(-n2cccn2)nc1.
What is the InChIKey of (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine?
The InChIKey is ZQUULKVMYXZYAT-LFIBNONCSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-11(2)16-18-10-12-5-6-13(14-9-12)17-8-4-7-15-17/h4-9H,3,10H2,1-2H3/b16-11+.
What are the key properties of (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine?
(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine has a molecular weight of 244.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine is sourced from PubChem (CID 59705404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).