(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one

C13H12N2O — CID 178067984

IUPAC(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)n1cccn1
InChIInChI=1S/C13H12N2O/c1-11(16)13(15-9-5-8-14-15)10-12-6-3-2-4-7-12/h2-10H,1H3/b13-10-
InChIKeyDHFIMPOEDYRCNG-RAXLEYEMSA-N
MW212.25 g/mol
LogP2.47
Rot. Bonds3

About (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one

(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one (PubChem CID 178067984) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one
PubChem CID178067984
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)n1cccn1
InChIInChI=1S/C13H12N2O/c1-11(16)13(15-9-5-8-14-15)10-12-6-3-2-4-7-12/h2-10H,1H3/b13-10-
InChIKeyDHFIMPOEDYRCNG-RAXLEYEMSA-N
XLogP2.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one
CID 178067988
(Z)-1-(4-fluorophenyl)-3-phenyl-2-pyrazol-1-ylprop-2-en-1-one
CID 178068038
(Z)-3-phenyl-2-pyrazol-1-yl-1-thiophen-2-ylprop-2-en-1-one
CID 178068010
(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one
CID 170854744
(Z)-4-cyclopropyl-3-pyrazol-1-ylbut-3-en-2-one
CID 178067987
(Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one
CID 178067995
(Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one
CID 178067986
2-phenoxy-1-pyrazol-1-ylethanone
CID 3347292
(1-phenylcyclopropyl)-pyrazol-1-ylmethanone
CID 110463327
(2-methylphenyl)-pyrazol-1-ylmethanone
CID 685230
(E)-N,N,2-trimethyl-3-phenylprop-2-enamide
CID 6372631

Frequently Asked Questions

What is the IUPAC name of (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one?
The IUPAC name of (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one (CID 178067984) is (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one?
The canonical SMILES for (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one is CC(=O)/C(=C/c1ccccc1)n1cccn1.
What is the InChIKey of (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one?
The InChIKey is DHFIMPOEDYRCNG-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H12N2O/c1-11(16)13(15-9-5-8-14-15)10-12-6-3-2-4-7-12/h2-10H,1H3/b13-10-.
What are the key properties of (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one?
(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one has a molecular weight of 212.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one is sourced from PubChem (CID 178067984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).