3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid

C15H15ClFN3O3 — CID 75497808

IUPAC3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCn1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C15H15ClFN3O3/c1-2-20-8-10(7-18-20)15(23)19-13(6-14(21)22)9-3-4-11(16)12(17)5-9/h3-5,7-8,13H,2,6H2,1H3,(H,19,23)(H,21,22)
InChIKeyAYSDGKIWQWKEDS-UHFFFAOYSA-N
MW339.75 g/mol
LogP2.64
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 75497808) has the molecular formula C15H15ClFN3O3 and a molecular weight of 339.75 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID75497808
Molecular FormulaC15H15ClFN3O3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCn1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C15H15ClFN3O3/c1-2-20-8-10(7-18-20)15(23)19-13(6-14(21)22)9-3-4-11(16)12(17)5-9/h3-5,7-8,13H,2,6H2,1H3,(H,19,23)(H,21,22)
InChIKeyAYSDGKIWQWKEDS-UHFFFAOYSA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid (CID 75497808) is 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid is CCn1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is AYSDGKIWQWKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O3/c1-2-20-8-10(7-18-20)15(23)19-13(6-14(21)22)9-3-4-11(16)12(17)5-9/h3-5,7-8,13H,2,6H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 339.75 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 75497808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).