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

C21H16ClFN2O3 — CID 6114276

IUPAC3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=C/C(=O)c2ccc(F)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H16ClFN2O3/c22-17-6-1-15(2-7-17)21-16(13-25(24-21)12-11-20(27)28)5-10-19(26)14-3-8-18(23)9-4-14/h1-10,13H,11-12H2,(H,27,28)/b10-5+
InChIKeyHYMLXODFFHUXNP-BJMVGYQFSA-N
MW398.82 g/mol
LogP4.71
Rot. Bonds7

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

3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (PubChem CID 6114276) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
PubChem CID6114276
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=C/C(=O)c2ccc(F)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H16ClFN2O3/c22-17-6-1-15(2-7-17)21-16(13-25(24-21)12-11-20(27)28)5-10-19(26)14-3-8-18(23)9-4-14/h1-10,13H,11-12H2,(H,27,28)/b10-5+
InChIKeyHYMLXODFFHUXNP-BJMVGYQFSA-N
XLogP4.71
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (CID 6114276) is 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(/C=C/C(=O)c2ccc(F)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The InChIKey is HYMLXODFFHUXNP-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c22-17-6-1-15(2-7-17)21-16(13-25(24-21)12-11-20(27)28)5-10-19(26)14-3-8-18(23)9-4-14/h1-10,13H,11-12H2,(H,27,28)/b10-5+.
What are the key properties of 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid has a molecular weight of 398.82 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 6114276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).