5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile

C11H14N4 — CID 89160765

IUPAC5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile
SMILESC/C=C(\C=C/CC)n1ncc(C#N)c1N
InChIInChI=1S/C11H14N4/c1-3-5-6-10(4-2)15-11(13)9(7-12)8-14-15/h4-6,8H,3,13H2,1-2H3/b6-5-,10-4+
InChIKeyZWIPFJFHDFTFBI-QYONPMAVSA-N
MW202.26 g/mol
LogP2.16
Rot. Bonds3

About 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile

5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile (PubChem CID 89160765) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile
PubChem CID89160765
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile
SMILESC/C=C(\C=C/CC)n1ncc(C#N)c1N
InChIInChI=1S/C11H14N4/c1-3-5-6-10(4-2)15-11(13)9(7-12)8-14-15/h4-6,8H,3,13H2,1-2H3/b6-5-,10-4+
InChIKeyZWIPFJFHDFTFBI-QYONPMAVSA-N
XLogP2.16
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile (CID 89160765) is 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile is C/C=C(\C=C/CC)n1ncc(C#N)c1N.
What is the InChIKey of 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile?
The InChIKey is ZWIPFJFHDFTFBI-QYONPMAVSA-N. The full InChI is InChI=1S/C11H14N4/c1-3-5-6-10(4-2)15-11(13)9(7-12)8-14-15/h4-6,8H,3,13H2,1-2H3/b6-5-,10-4+.
What are the key properties of 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile?
5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 89160765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).