3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid

C21H16BrFN2O3 — CID 3259275

IUPAC3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C=CC(=O)c2ccc(Br)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H16BrFN2O3/c22-17-6-1-14(2-7-17)19(26)10-5-16-13-25(12-11-20(27)28)24-21(16)15-3-8-18(23)9-4-15/h1-10,13H,11-12H2,(H,27,28)
InChIKeyQAPZBLLRAYJVNP-UHFFFAOYSA-N
MW443.27 g/mol
LogP4.82
Rot. Bonds7

About 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid

3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid (PubChem CID 3259275) has the molecular formula C21H16BrFN2O3 and a molecular weight of 443.27 g/mol. Its IUPAC name is 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
PubChem CID3259275
Molecular FormulaC21H16BrFN2O3
Molecular Weight443.27 g/mol
Exact Mass442.03
IUPAC Name3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C=CC(=O)c2ccc(Br)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H16BrFN2O3/c22-17-6-1-14(2-7-17)19(26)10-5-16-13-25(12-11-20(27)28)24-21(16)15-3-8-18(23)9-4-15/h1-10,13H,11-12H2,(H,27,28)
InChIKeyQAPZBLLRAYJVNP-UHFFFAOYSA-N
XLogP4.82
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 12005790
3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389007
3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 4099769
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389808
3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate
CID 2369286
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
CID 2091034
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 2091036
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6220759

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid (CID 3259275) is 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C=CC(=O)c2ccc(Br)cc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is QAPZBLLRAYJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O3/c22-17-6-1-14(2-7-17)19(26)10-5-16-13-25(12-11-20(27)28)24-21(16)15-3-8-18(23)9-4-15/h1-10,13H,11-12H2,(H,27,28).
What are the key properties of 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid?
3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 443.27 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 3259275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).