1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine

C17H20N6 — CID 123959882

IUPAC1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine
SMILES[H]/N=C(\C)n1ncc(-c2cnn(C(C=CC)=CC(=C)C)c2)c1N=C
InChIInChI=1S/C17H20N6/c1-6-7-15(8-12(2)3)22-11-14(9-20-22)16-10-21-23(13(4)18)17(16)19-5/h6-11,18H,2,5H2,1,3-4H3/b7-6?,15-8?,18-13+
InChIKeyFFWSJVQLNZXASV-WEDQEUHYSA-N
MW308.39 g/mol
LogP3.92
Rot. Bonds5

About 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine

1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine (PubChem CID 123959882) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine.

Molecular Properties

Compound Name1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine
PubChem CID123959882
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine
SMILES[H]/N=C(\C)n1ncc(-c2cnn(C(C=CC)=CC(=C)C)c2)c1N=C
InChIInChI=1S/C17H20N6/c1-6-7-15(8-12(2)3)22-11-14(9-20-22)16-10-21-23(13(4)18)17(16)19-5/h6-11,18H,2,5H2,1,3-4H3/b7-6?,15-8?,18-13+
InChIKeyFFWSJVQLNZXASV-WEDQEUHYSA-N
XLogP3.92
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-Ethenyl-4-(1-ethylpyrazol-4-yl)hexa-2,4-dienyl]-4-methylpyrazol-5-amine
CID 123278088

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine?
The IUPAC name of 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine (CID 123959882) is 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine.
What is the SMILES notation for 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine?
The canonical SMILES for 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine is [H]/N=C(\C)n1ncc(-c2cnn(C(C=CC)=CC(=C)C)c2)c1N=C.
What is the InChIKey of 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine?
The InChIKey is FFWSJVQLNZXASV-WEDQEUHYSA-N. The full InChI is InChI=1S/C17H20N6/c1-6-7-15(8-12(2)3)22-11-14(9-20-22)16-10-21-23(13(4)18)17(16)19-5/h6-11,18H,2,5H2,1,3-4H3/b7-6?,15-8?,18-13+.
What are the key properties of 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine?
1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine has a molecular weight of 308.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-methylhepta-1,3,5-trien-4-yl)pyrazol-4-yl]-5-(methylideneamino)pyrazol-1-yl]ethanimine is sourced from PubChem (CID 123959882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).