(E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid

C11H10N2O2S — CID 131619925

IUPAC(E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid
SMILESC/C(=C\c1cn[nH]c1-c1cccs1)C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-7(11(14)15)5-8-6-12-13-10(8)9-3-2-4-16-9/h2-6H,1H3,(H,12,13)(H,14,15)/b7-5+
InChIKeyRATYOQYWYDHPMM-FNORWQNLSA-N
MW234.28 g/mol
LogP2.63
Rot. Bonds3

About (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid

(E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid (PubChem CID 131619925) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid
PubChem CID131619925
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name(E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid
SMILESC/C(=C\c1cn[nH]c1-c1cccs1)C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-7(11(14)15)5-8-6-12-13-10(8)9-3-2-4-16-9/h2-6H,1H3,(H,12,13)(H,14,15)/b7-5+
InChIKeyRATYOQYWYDHPMM-FNORWQNLSA-N
XLogP2.63
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 170873018
(E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid
CID 11098807
3-(5-thiophen-2-yl-1H-pyrazol-4-yl)propanoic acid
CID 39096230
2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 54959684
N-[(4-bromophenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 71824128
N-(2-methylpropyl)-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 71824157
3-[(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 142738671
N-butyl-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 71824151
(1E)-6-methyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylidene]-5H-furo[3,4-c]pyridine-3,4-dione
CID 6324434
5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 71824121
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 6261074
N-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanamide
CID 54950520

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid (CID 131619925) is (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid is C/C(=C\c1cn[nH]c1-c1cccs1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid?
The InChIKey is RATYOQYWYDHPMM-FNORWQNLSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-7(11(14)15)5-8-6-12-13-10(8)9-3-2-4-16-9/h2-6H,1H3,(H,12,13)(H,14,15)/b7-5+.
What are the key properties of (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid?
(E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 131619925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).