1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid

C12H15N3O3 — CID 81157772

IUPAC1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
SMILESCn1cc(/C=C/C(=O)NC2(C(=O)O)CCC2)cn1
InChIInChI=1S/C12H15N3O3/c1-15-8-9(7-13-15)3-4-10(16)14-12(11(17)18)5-2-6-12/h3-4,7-8H,2,5-6H2,1H3,(H,14,16)(H,17,18)/b4-3+
InChIKeyUOSLWRSHJZVQDU-ONEGZZNKSA-N
MW249.27 g/mol
LogP0.56
Rot. Bonds4

About 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid

1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81157772) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81157772
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
SMILESCn1cc(/C=C/C(=O)NC2(C(=O)O)CCC2)cn1
InChIInChI=1S/C12H15N3O3/c1-15-8-9(7-13-15)3-4-10(16)14-12(11(17)18)5-2-6-12/h3-4,7-8H,2,5-6H2,1H3,(H,14,16)(H,17,18)/b4-3+
InChIKeyUOSLWRSHJZVQDU-ONEGZZNKSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.56
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 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid (CID 81157772) is 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid is Cn1cc(/C=C/C(=O)NC2(C(=O)O)CCC2)cn1.
What is the InChIKey of 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is UOSLWRSHJZVQDU-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-15-8-9(7-13-15)3-4-10(16)14-12(11(17)18)5-2-6-12/h3-4,7-8H,2,5-6H2,1H3,(H,14,16)(H,17,18)/b4-3+.
What are the key properties of 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81157772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).