3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid

C11H15N3O3 — CID 43360800

IUPAC3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1ccnn1C
InChIInChI=1S/C11H15N3O3/c1-8(7-11(16)17)13-10(15)4-3-9-5-6-12-14(9)2/h3-6,8H,7H2,1-2H3,(H,13,15)(H,16,17)/b4-3+
InChIKeyBAXXJRSWTQYRBR-ONEGZZNKSA-N
MW237.26 g/mol
LogP0.41
Rot. Bonds5

About 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid

3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43360800) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID43360800
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1ccnn1C
InChIInChI=1S/C11H15N3O3/c1-8(7-11(16)17)13-10(15)4-3-9-5-6-12-14(9)2/h3-6,8H,7H2,1-2H3,(H,13,15)(H,16,17)/b4-3+
InChIKeyBAXXJRSWTQYRBR-ONEGZZNKSA-N
XLogP0.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.41
H-Bond Donors ≤ 52
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-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid (CID 43360800) is 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)/C=C/c1ccnn1C.
What is the InChIKey of 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is BAXXJRSWTQYRBR-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(7-11(16)17)13-10(15)4-3-9-5-6-12-14(9)2/h3-6,8H,7H2,1-2H3,(H,13,15)(H,16,17)/b4-3+.
What are the key properties of 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43360800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).