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

C11H15N3O3 — CID 43354989

IUPAC4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCn1nccc1/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C11H15N3O3/c1-14-9(6-8-13-14)4-5-10(15)12-7-2-3-11(16)17/h4-6,8H,2-3,7H2,1H3,(H,12,15)(H,16,17)/b5-4+
InChIKeyAQGJPYMMMBMOBH-SNAWJCMRSA-N
MW237.26 g/mol
LogP0.41
Rot. Bonds6

About 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid

4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43354989) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID43354989
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCn1nccc1/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C11H15N3O3/c1-14-9(6-8-13-14)4-5-10(15)12-7-2-3-11(16)17/h4-6,8H,2-3,7H2,1H3,(H,12,15)(H,16,17)/b5-4+
InChIKeyAQGJPYMMMBMOBH-SNAWJCMRSA-N
XLogP0.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid (CID 43354989) is 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid is Cn1nccc1/C=C/C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is AQGJPYMMMBMOBH-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-14-9(6-8-13-14)4-5-10(15)12-7-2-3-11(16)17/h4-6,8H,2-3,7H2,1H3,(H,12,15)(H,16,17)/b5-4+.
What are the key properties of 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
4-[[(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, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43354989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).