3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid

C12H21N3O2 — CID 65056766

IUPAC3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1cnn(C)c1
InChIInChI=1S/C12H21N3O2/c1-9(2)15(6-5-12(16)17)10(3)11-7-13-14(4)8-11/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKeyIWQBAWJRFRQOEC-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.67
Rot. Bonds6

About 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid

3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 65056766) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID65056766
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1cnn(C)c1
InChIInChI=1S/C12H21N3O2/c1-9(2)15(6-5-12(16)17)10(3)11-7-13-14(4)8-11/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKeyIWQBAWJRFRQOEC-UHFFFAOYSA-N
XLogP1.67
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid (CID 65056766) is 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(C)c1cnn(C)c1.
What is the InChIKey of 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is IWQBAWJRFRQOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)15(6-5-12(16)17)10(3)11-7-13-14(4)8-11/h7-10H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid?
3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65056766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).