2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid

C12H16ClN3O3 — CID 122067122

IUPAC2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCn1cc(Cl)cn1)C1CC1
InChIInChI=1S/C12H16ClN3O3/c1-8(12(18)19)16(10-2-3-10)11(17)4-5-15-7-9(13)6-14-15/h6-8,10H,2-5H2,1H3,(H,18,19)
InChIKeyVEKTXCNANPHOKL-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.39
Rot. Bonds6

About 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid

2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid (PubChem CID 122067122) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid
PubChem CID122067122
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCn1cc(Cl)cn1)C1CC1
InChIInChI=1S/C12H16ClN3O3/c1-8(12(18)19)16(10-2-3-10)11(17)4-5-15-7-9(13)6-14-15/h6-8,10H,2-5H2,1H3,(H,18,19)
InChIKeyVEKTXCNANPHOKL-UHFFFAOYSA-N
XLogP1.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid (CID 122067122) is 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid is CC(C(=O)O)N(C(=O)CCn1cc(Cl)cn1)C1CC1.
What is the InChIKey of 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid?
The InChIKey is VEKTXCNANPHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-8(12(18)19)16(10-2-3-10)11(17)4-5-15-7-9(13)6-14-15/h6-8,10H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid?
2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122067122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).