3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine

C18H20N4 — CID 129313201

IUPAC3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine
SMILESC=C/C=C\C=C(/C)Cn1cc(-c2ccnc(N)c2C=C)cn1
InChIInChI=1S/C18H20N4/c1-4-6-7-8-14(3)12-22-13-15(11-21-22)17-9-10-20-18(19)16(17)5-2/h4-11,13H,1-2,12H2,3H3,(H2,19,20)/b7-6-,14-8+
InChIKeyCKGGEERETIGECP-BHWOWGIZSA-N
MW292.39 g/mol
LogP3.86
Rot. Bonds6

About 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine

3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 129313201) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine
PubChem CID129313201
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine
SMILESC=C/C=C\C=C(/C)Cn1cc(-c2ccnc(N)c2C=C)cn1
InChIInChI=1S/C18H20N4/c1-4-6-7-8-14(3)12-22-13-15(11-21-22)17-9-10-20-18(19)16(17)5-2/h4-11,13H,1-2,12H2,3H3,(H2,19,20)/b7-6-,14-8+
InChIKeyCKGGEERETIGECP-BHWOWGIZSA-N
XLogP3.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine (CID 129313201) is 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine is C=C/C=C\C=C(/C)Cn1cc(-c2ccnc(N)c2C=C)cn1.
What is the InChIKey of 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is CKGGEERETIGECP-BHWOWGIZSA-N. The full InChI is InChI=1S/C18H20N4/c1-4-6-7-8-14(3)12-22-13-15(11-21-22)17-9-10-20-18(19)16(17)5-2/h4-11,13H,1-2,12H2,3H3,(H2,19,20)/b7-6-,14-8+.
What are the key properties of 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine?
3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 292.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-[1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 129313201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).