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

C13H23N3O2 — CID 65056671

IUPAC3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid
SMILESCCn1cc(C(C)N(CCC(=O)O)C(C)C)cn1
InChIInChI=1S/C13H23N3O2/c1-5-15-9-12(8-14-15)11(4)16(10(2)3)7-6-13(17)18/h8-11H,5-7H2,1-4H3,(H,17,18)
InChIKeyDBYHZPCXWIYHDW-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.15
Rot. Bonds7

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

3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 65056671) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID65056671
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid
SMILESCCn1cc(C(C)N(CCC(=O)O)C(C)C)cn1
InChIInChI=1S/C13H23N3O2/c1-5-15-9-12(8-14-15)11(4)16(10(2)3)7-6-13(17)18/h8-11H,5-7H2,1-4H3,(H,17,18)
InChIKeyDBYHZPCXWIYHDW-UHFFFAOYSA-N
XLogP2.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid (CID 65056671) is 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid is CCn1cc(C(C)N(CCC(=O)O)C(C)C)cn1.
What is the InChIKey of 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is DBYHZPCXWIYHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-15-9-12(8-14-15)11(4)16(10(2)3)7-6-13(17)18/h8-11H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid?
3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 253.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethylpyrazol-4-yl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65056671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).