1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one

C14H12BrFN2O — CID 4863094

IUPAC1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCCn1cc(Br)c(C(=O)C=Cc2cccc(F)c2)n1
InChIInChI=1S/C14H12BrFN2O/c1-2-18-9-12(15)14(17-18)13(19)7-6-10-4-3-5-11(16)8-10/h3-9H,2H2,1H3
InChIKeyDPUNGLFNELGOHN-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.70
Rot. Bonds4

About 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one

1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 4863094) has the molecular formula C14H12BrFN2O and a molecular weight of 323.17 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID4863094
Molecular FormulaC14H12BrFN2O
Molecular Weight323.17 g/mol
Exact Mass322.01
IUPAC Name1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCCn1cc(Br)c(C(=O)C=Cc2cccc(F)c2)n1
InChIInChI=1S/C14H12BrFN2O/c1-2-18-9-12(15)14(17-18)13(19)7-6-10-4-3-5-11(16)8-10/h3-9H,2H2,1H3
InChIKeyDPUNGLFNELGOHN-UHFFFAOYSA-N
XLogP3.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.70
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

(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
CID 17024621
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 19551082
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 19554726
(E)-1-(2-aminophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 155562698
3-(3-fluorophenyl)prop-2-enoate
CID 53448593
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
4-amino-1-ethyl-N-[1-(3-fluorophenyl)ethyl]pyrazole-3-carboxamide
CID 65357729
(E)-3-(3-fluorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 7185492
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568874
(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 167445564
4-amino-N-(2-bromo-5-fluorophenyl)-1-ethylpyrazole-3-carboxamide
CID 107624222

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one (CID 4863094) is 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one is CCn1cc(Br)c(C(=O)C=Cc2cccc(F)c2)n1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is DPUNGLFNELGOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O/c1-2-18-9-12(15)14(17-18)13(19)7-6-10-4-3-5-11(16)8-10/h3-9H,2H2,1H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 323.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 4863094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).