3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid

C13H18ClN3O3 — CID 61009048

IUPAC3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-4-17(8-7-12(19)20)11(18)6-5-10-9(2)15-16(3)13(10)14/h5-6H,4,7-8H2,1-3H3,(H,19,20)/b6-5+
InChIKeyMCBDLVYSDQWJSY-AATRIKPKSA-N
MW299.76 g/mol
LogP1.72
Rot. Bonds6

About 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid

3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid (PubChem CID 61009048) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid
PubChem CID61009048
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-4-17(8-7-12(19)20)11(18)6-5-10-9(2)15-16(3)13(10)14/h5-6H,4,7-8H2,1-3H3,(H,19,20)/b6-5+
InChIKeyMCBDLVYSDQWJSY-AATRIKPKSA-N
XLogP1.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid (CID 61009048) is 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/c1c(C)nn(C)c1Cl.
What is the InChIKey of 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid?
The InChIKey is MCBDLVYSDQWJSY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-4-17(8-7-12(19)20)11(18)6-5-10-9(2)15-16(3)13(10)14/h5-6H,4,7-8H2,1-3H3,(H,19,20)/b6-5+.
What are the key properties of 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid?
3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid has a molecular weight of 299.76 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61009048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).