ethyl (E)-4-pyrazol-1-ylbut-2-enoate

C9H12N2O2 — CID 79002229

IUPACethyl (E)-4-pyrazol-1-ylbut-2-enoate
SMILESCCOC(=O)/C=C/Cn1cccn1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h3-6,8H,2,7H2,1H3/b5-3+
InChIKeyFGPOIAAJRFNGPZ-HWKANZROSA-N
MW180.21 g/mol
LogP1.00
Rot. Bonds4

About ethyl (E)-4-pyrazol-1-ylbut-2-enoate

ethyl (E)-4-pyrazol-1-ylbut-2-enoate (PubChem CID 79002229) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is ethyl (E)-4-pyrazol-1-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-pyrazol-1-ylbut-2-enoate
PubChem CID79002229
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nameethyl (E)-4-pyrazol-1-ylbut-2-enoate
SMILESCCOC(=O)/C=C/Cn1cccn1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h3-6,8H,2,7H2,1H3/b5-3+
InChIKeyFGPOIAAJRFNGPZ-HWKANZROSA-N
XLogP1.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
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 ethyl (E)-4-pyrazol-1-ylbut-2-enoate?
The IUPAC name of ethyl (E)-4-pyrazol-1-ylbut-2-enoate (CID 79002229) is ethyl (E)-4-pyrazol-1-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-pyrazol-1-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-pyrazol-1-ylbut-2-enoate is CCOC(=O)/C=C/Cn1cccn1.
What is the InChIKey of ethyl (E)-4-pyrazol-1-ylbut-2-enoate?
The InChIKey is FGPOIAAJRFNGPZ-HWKANZROSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h3-6,8H,2,7H2,1H3/b5-3+.
What are the key properties of ethyl (E)-4-pyrazol-1-ylbut-2-enoate?
ethyl (E)-4-pyrazol-1-ylbut-2-enoate has a molecular weight of 180.21 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-pyrazol-1-ylbut-2-enoate is sourced from PubChem (CID 79002229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).