3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid

C14H13ClFN3O3 — CID 164527745

IUPAC3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C14H13ClFN3O3/c1-19-13(11(15)7-18-19)8-4-9(6-10(16)5-8)14(22)17-3-2-12(20)21/h4-7H,2-3H2,1H3,(H,17,22)(H,20,21)
InChIKeyHBHMXAPJZGFXSS-UHFFFAOYSA-N
MW325.73 g/mol
LogP2.08
Rot. Bonds5

About 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid

3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 164527745) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid
PubChem CID164527745
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C14H13ClFN3O3/c1-19-13(11(15)7-18-19)8-4-9(6-10(16)5-8)14(22)17-3-2-12(20)21/h4-7H,2-3H2,1H3,(H,17,22)(H,20,21)
InChIKeyHBHMXAPJZGFXSS-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid (CID 164527745) is 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid is Cn1ncc(Cl)c1-c1cc(F)cc(C(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is HBHMXAPJZGFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c1-19-13(11(15)7-18-19)8-4-9(6-10(16)5-8)14(22)17-3-2-12(20)21/h4-7H,2-3H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid?
3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 325.73 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 164527745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).