4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole

C11H15FN2 — CID 135175779

IUPAC4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole
SMILESC=C(/C(F)=C\C)c1cnn(C(C)C)c1
InChIInChI=1S/C11H15FN2/c1-5-11(12)9(4)10-6-13-14(7-10)8(2)3/h5-8H,4H2,1-3H3/b11-5+
InChIKeyBDLLOMOIZWXLHG-VZUCSPMQSA-N
MW194.25 g/mol
LogP3.35
Rot. Bonds3

About 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole

4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole (PubChem CID 135175779) has the molecular formula C11H15FN2 and a molecular weight of 194.25 g/mol. Its IUPAC name is 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole
PubChem CID135175779
Molecular FormulaC11H15FN2
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Name4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole
SMILESC=C(/C(F)=C\C)c1cnn(C(C)C)c1
InChIInChI=1S/C11H15FN2/c1-5-11(12)9(4)10-6-13-14(7-10)8(2)3/h5-8H,4H2,1-3H3/b11-5+
InChIKeyBDLLOMOIZWXLHG-VZUCSPMQSA-N
XLogP3.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole?
The IUPAC name of 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole (CID 135175779) is 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole?
The canonical SMILES for 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole is C=C(/C(F)=C\C)c1cnn(C(C)C)c1.
What is the InChIKey of 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole?
The InChIKey is BDLLOMOIZWXLHG-VZUCSPMQSA-N. The full InChI is InChI=1S/C11H15FN2/c1-5-11(12)9(4)10-6-13-14(7-10)8(2)3/h5-8H,4H2,1-3H3/b11-5+.
What are the key properties of 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole?
4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole has a molecular weight of 194.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 135175779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).