2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile

C18H18N4 — CID 118311690

IUPAC2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESC=C(/C=C\C=C/C)CCc1ccn(-c2cc(C#N)ccn2)n1
InChIInChI=1S/C18H18N4/c1-3-4-5-6-15(2)7-8-17-10-12-22(21-17)18-13-16(14-19)9-11-20-18/h3-6,9-13H,2,7-8H2,1H3/b4-3-,6-5-
InChIKeyBTFNOHLUTQLXKE-OUPQRBNQSA-N
MW290.37 g/mol
LogP3.76
Rot. Bonds6

About 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile

2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile (PubChem CID 118311690) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile
PubChem CID118311690
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESC=C(/C=C\C=C/C)CCc1ccn(-c2cc(C#N)ccn2)n1
InChIInChI=1S/C18H18N4/c1-3-4-5-6-15(2)7-8-17-10-12-22(21-17)18-13-16(14-19)9-11-20-18/h3-6,9-13H,2,7-8H2,1H3/b4-3-,6-5-
InChIKeyBTFNOHLUTQLXKE-OUPQRBNQSA-N
XLogP3.76
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile (CID 118311690) is 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile is C=C(/C=C\C=C/C)CCc1ccn(-c2cc(C#N)ccn2)n1.
What is the InChIKey of 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile?
The InChIKey is BTFNOHLUTQLXKE-OUPQRBNQSA-N. The full InChI is InChI=1S/C18H18N4/c1-3-4-5-6-15(2)7-8-17-10-12-22(21-17)18-13-16(14-19)9-11-20-18/h3-6,9-13H,2,7-8H2,1H3/b4-3-,6-5-.
What are the key properties of 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile?
2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]pyrazol-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 118311690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).