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

C11H12N2O — CID 142934145

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde
SMILESC=C/C(=C\C=C/C)n1cc(C=O)cn1
InChIInChI=1S/C11H12N2O/c1-3-5-6-11(4-2)13-8-10(9-14)7-12-13/h3-9H,2H2,1H3/b5-3-,11-6+
InChIKeyZJPXDVBKFAIOQJ-GGKXIICKSA-N
MW188.23 g/mol
LogP2.30
Rot. Bonds4

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

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde (PubChem CID 142934145) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde
PubChem CID142934145
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde
SMILESC=C/C(=C\C=C/C)n1cc(C=O)cn1
InChIInChI=1S/C11H12N2O/c1-3-5-6-11(4-2)13-8-10(9-14)7-12-13/h3-9H,2H2,1H3/b5-3-,11-6+
InChIKeyZJPXDVBKFAIOQJ-GGKXIICKSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde (CID 142934145) is 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde is C=C/C(=C\C=C/C)n1cc(C=O)cn1.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde?
The InChIKey is ZJPXDVBKFAIOQJ-GGKXIICKSA-N. The full InChI is InChI=1S/C11H12N2O/c1-3-5-6-11(4-2)13-8-10(9-14)7-12-13/h3-9H,2H2,1H3/b5-3-,11-6+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde?
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde has a molecular weight of 188.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 142934145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).