(E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one

C20H17FN2O — CID 130281003

IUPAC(E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2ccc(F)cc2)c(C)c1-c1ccccc1
InChIInChI=1S/C20H17FN2O/c1-14-20(17-6-4-3-5-7-17)15(2)23(22-14)19(24)13-10-16-8-11-18(21)12-9-16/h3-13H,1-2H3/b13-10+
InChIKeyGKOAAMFODDIITL-JLHYYAGUSA-N
MW320.37 g/mol
LogP4.66
Rot. Bonds3

About (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 130281003) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID130281003
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name(E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2ccc(F)cc2)c(C)c1-c1ccccc1
InChIInChI=1S/C20H17FN2O/c1-14-20(17-6-4-3-5-7-17)15(2)23(22-14)19(24)13-10-16-8-11-18(21)12-9-16/h3-13H,1-2H3/b13-10+
InChIKeyGKOAAMFODDIITL-JLHYYAGUSA-N
XLogP4.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 130281003) is (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one is Cc1nn(C(=O)/C=C/c2ccc(F)cc2)c(C)c1-c1ccccc1.
What is the InChIKey of (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is GKOAAMFODDIITL-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H17FN2O/c1-14-20(17-6-4-3-5-7-17)15(2)23(22-14)19(24)13-10-16-8-11-18(21)12-9-16/h3-13H,1-2H3/b13-10+.
What are the key properties of (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 320.37 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 130281003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).