1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole

C13H15N3O2 — CID 145381557

IUPAC1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole
SMILESC=C/C(=C\C=C(/C)[N+](=O)[O-])n1cc(/C=C\C)cn1
InChIInChI=1S/C13H15N3O2/c1-4-6-12-9-14-15(10-12)13(5-2)8-7-11(3)16(17)18/h4-10H,2H2,1,3H3/b6-4-,11-7+,13-8+
InChIKeyJQFRLCIAFNPRBT-MHWYFHFCSA-N
MW245.28 g/mol
LogP3.12
Rot. Bonds5

About 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole

1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole (PubChem CID 145381557) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole.

Molecular Properties

Compound Name1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole
PubChem CID145381557
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole
SMILESC=C/C(=C\C=C(/C)[N+](=O)[O-])n1cc(/C=C\C)cn1
InChIInChI=1S/C13H15N3O2/c1-4-6-12-9-14-15(10-12)13(5-2)8-7-11(3)16(17)18/h4-10H,2H2,1,3H3/b6-4-,11-7+,13-8+
InChIKeyJQFRLCIAFNPRBT-MHWYFHFCSA-N
XLogP3.12
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole?
The IUPAC name of 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole (CID 145381557) is 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole.
What is the SMILES notation for 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole?
The canonical SMILES for 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole is C=C/C(=C\C=C(/C)[N+](=O)[O-])n1cc(/C=C\C)cn1.
What is the InChIKey of 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole?
The InChIKey is JQFRLCIAFNPRBT-MHWYFHFCSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-4-6-12-9-14-15(10-12)13(5-2)8-7-11(3)16(17)18/h4-10H,2H2,1,3H3/b6-4-,11-7+,13-8+.
What are the key properties of 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole?
1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole has a molecular weight of 245.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole is sourced from PubChem (CID 145381557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).