4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole

C14H18N2 — CID 144588793

IUPAC4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole
SMILESC=C/C=C(\C=C)C1=C(C=C)C(/C=C\C)NN1
InChIInChI=1S/C14H18N2/c1-5-9-11(7-3)14-12(8-4)13(10-6-2)15-16-14/h5-10,13,15-16H,1,3-4H2,2H3/b10-6-,11-9+
InChIKeyUKOQCOVLBGJMHF-BZLPTDEHSA-N
MW214.31 g/mol
LogP2.78
Rot. Bonds5

About 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole

4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole (PubChem CID 144588793) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole.

Molecular Properties

Compound Name4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole
PubChem CID144588793
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole
SMILESC=C/C=C(\C=C)C1=C(C=C)C(/C=C\C)NN1
InChIInChI=1S/C14H18N2/c1-5-9-11(7-3)14-12(8-4)13(10-6-2)15-16-14/h5-10,13,15-16H,1,3-4H2,2H3/b10-6-,11-9+
InChIKeyUKOQCOVLBGJMHF-BZLPTDEHSA-N
XLogP2.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole?
The IUPAC name of 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole (CID 144588793) is 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole.
What is the SMILES notation for 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole?
The canonical SMILES for 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole is C=C/C=C(\C=C)C1=C(C=C)C(/C=C\C)NN1.
What is the InChIKey of 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole?
The InChIKey is UKOQCOVLBGJMHF-BZLPTDEHSA-N. The full InChI is InChI=1S/C14H18N2/c1-5-9-11(7-3)14-12(8-4)13(10-6-2)15-16-14/h5-10,13,15-16H,1,3-4H2,2H3/b10-6-,11-9+.
What are the key properties of 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole?
4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole has a molecular weight of 214.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrazole is sourced from PubChem (CID 144588793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).