(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C13H14N2O3S — CID 114274286

IUPAC(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCOc1cnn(Cc2sccc2/C=C/C(=O)O)c1
InChIInChI=1S/C13H14N2O3S/c1-2-18-11-7-14-15(8-11)9-12-10(5-6-19-12)3-4-13(16)17/h3-8H,2,9H2,1H3,(H,16,17)/b4-3+
InChIKeyUESZWIHKQZBOGH-ONEGZZNKSA-N
MW278.33 g/mol
LogP2.49
Rot. Bonds6

About (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 114274286) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID114274286
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCOc1cnn(Cc2sccc2/C=C/C(=O)O)c1
InChIInChI=1S/C13H14N2O3S/c1-2-18-11-7-14-15(8-11)9-12-10(5-6-19-12)3-4-13(16)17/h3-8H,2,9H2,1H3,(H,16,17)/b4-3+
InChIKeyUESZWIHKQZBOGH-ONEGZZNKSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918154
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918280
(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 80583215
3-[2-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918131
3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76936684
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76918012
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917951
(E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 102922646

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 114274286) is (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CCOc1cnn(Cc2sccc2/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is UESZWIHKQZBOGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-11-7-14-15(8-11)9-12-10(5-6-19-12)3-4-13(16)17/h3-8H,2,9H2,1H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 114274286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).