5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine

C15H18N4 — CID 142092170

IUPAC5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine
SMILESC=C/C=C(\C=C)Nc1cc(C/C=C\C=N\C=C)[nH]n1
InChIInChI=1S/C15H18N4/c1-4-9-13(5-2)17-15-12-14(18-19-15)10-7-8-11-16-6-3/h4-9,11-12H,1-3,10H2,(H2,17,18,19)/b8-7-,13-9+,16-11+
InChIKeyRCXKXTXECVAQIT-HXZGBQIXSA-N
MW254.34 g/mol
LogP3.39
Rot. Bonds8

About 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine

5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine (PubChem CID 142092170) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine
PubChem CID142092170
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine
SMILESC=C/C=C(\C=C)Nc1cc(C/C=C\C=N\C=C)[nH]n1
InChIInChI=1S/C15H18N4/c1-4-9-13(5-2)17-15-12-14(18-19-15)10-7-8-11-16-6-3/h4-9,11-12H,1-3,10H2,(H2,17,18,19)/b8-7-,13-9+,16-11+
InChIKeyRCXKXTXECVAQIT-HXZGBQIXSA-N
XLogP3.39
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine (CID 142092170) is 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine is C=C/C=C(\C=C)Nc1cc(C/C=C\C=N\C=C)[nH]n1.
What is the InChIKey of 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine?
The InChIKey is RCXKXTXECVAQIT-HXZGBQIXSA-N. The full InChI is InChI=1S/C15H18N4/c1-4-9-13(5-2)17-15-12-14(18-19-15)10-7-8-11-16-6-3/h4-9,11-12H,1-3,10H2,(H2,17,18,19)/b8-7-,13-9+,16-11+.
What are the key properties of 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine?
5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine has a molecular weight of 254.34 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-4-ethenyliminobut-2-enyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-1H-pyrazol-3-amine is sourced from PubChem (CID 142092170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).