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

C11H12N4 — CID 126714040

IUPAC5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile
SMILESC=C/C(=C\C=C/C)Nc1[nH]ncc1C#N
InChIInChI=1S/C11H12N4/c1-3-5-6-10(4-2)14-11-9(7-12)8-13-15-11/h3-6,8H,2H2,1H3,(H2,13,14,15)/b5-3-,10-6+
InChIKeyQHOVVKPPQBTKPT-UTMABKKZSA-N
MW200.24 g/mol
LogP2.34
Rot. Bonds4

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

5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile (PubChem CID 126714040) has the molecular formula C11H12N4 and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile
PubChem CID126714040
Molecular FormulaC11H12N4
Molecular Weight200.24 g/mol
Exact Mass200.11
IUPAC Name5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile
SMILESC=C/C(=C\C=C/C)Nc1[nH]ncc1C#N
InChIInChI=1S/C11H12N4/c1-3-5-6-10(4-2)14-11-9(7-12)8-13-15-11/h3-6,8H,2H2,1H3,(H2,13,14,15)/b5-3-,10-6+
InChIKeyQHOVVKPPQBTKPT-UTMABKKZSA-N
XLogP2.34
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile (CID 126714040) is 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile is C=C/C(=C\C=C/C)Nc1[nH]ncc1C#N.
What is the InChIKey of 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile?
The InChIKey is QHOVVKPPQBTKPT-UTMABKKZSA-N. The full InChI is InChI=1S/C11H12N4/c1-3-5-6-10(4-2)14-11-9(7-12)8-13-15-11/h3-6,8H,2H2,1H3,(H2,13,14,15)/b5-3-,10-6+.
What are the key properties of 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile?
5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 126714040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).