5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole

C9H9FN2 — CID 170977391

IUPAC5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole
SMILESC=C(F)/C=C\C(=C)c1ccn[nH]1
InChIInChI=1S/C9H9FN2/c1-7(3-4-8(2)10)9-5-6-11-12-9/h3-6H,1-2H2,(H,11,12)/b4-3-
InChIKeyITTXYDZTFDKMCO-ARJAWSKDSA-N
MW164.18 g/mol
LogP2.46
Rot. Bonds3

About 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole

5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole (PubChem CID 170977391) has the molecular formula C9H9FN2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole
PubChem CID170977391
Molecular FormulaC9H9FN2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole
SMILESC=C(F)/C=C\C(=C)c1ccn[nH]1
InChIInChI=1S/C9H9FN2/c1-7(3-4-8(2)10)9-5-6-11-12-9/h3-6H,1-2H2,(H,11,12)/b4-3-
InChIKeyITTXYDZTFDKMCO-ARJAWSKDSA-N
XLogP2.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole?
The IUPAC name of 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole (CID 170977391) is 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole.
What is the SMILES notation for 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole?
The canonical SMILES for 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole is C=C(F)/C=C\C(=C)c1ccn[nH]1.
What is the InChIKey of 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole?
The InChIKey is ITTXYDZTFDKMCO-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H9FN2/c1-7(3-4-8(2)10)9-5-6-11-12-9/h3-6H,1-2H2,(H,11,12)/b4-3-.
What are the key properties of 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole?
5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole has a molecular weight of 164.18 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1H-pyrazole is sourced from PubChem (CID 170977391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).