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

C14H13ClFN3O3 — CID 75497807

IUPAC3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCn1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C14H13ClFN3O3/c1-19-7-9(6-17-19)14(22)18-12(5-13(20)21)8-2-3-10(15)11(16)4-8/h2-4,6-7,12H,5H2,1H3,(H,18,22)(H,20,21)
InChIKeyZWYLKYSXEWMJAQ-UHFFFAOYSA-N
MW325.73 g/mol
LogP2.16
Rot. Bonds5

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

3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 75497807) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID75497807
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCn1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C14H13ClFN3O3/c1-19-7-9(6-17-19)14(22)18-12(5-13(20)21)8-2-3-10(15)11(16)4-8/h2-4,6-7,12H,5H2,1H3,(H,18,22)(H,20,21)
InChIKeyZWYLKYSXEWMJAQ-UHFFFAOYSA-N
XLogP2.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.16
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-methylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid (CID 75497807) is 3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid is Cn1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is ZWYLKYSXEWMJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c1-19-7-9(6-17-19)14(22)18-12(5-13(20)21)8-2-3-10(15)11(16)4-8/h2-4,6-7,12H,5H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid?
3-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 325.73 g/mol, XLogP of 2.16, 5 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-methylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 75497807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).