(E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid

C14H14N2O4S — CID 11098807

IUPAC(E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid
SMILESCCOC(=O)/C(=C/c1cn[nH]c1-c1cccs1)CC(=O)O
InChIInChI=1S/C14H14N2O4S/c1-2-20-14(19)9(7-12(17)18)6-10-8-15-16-13(10)11-4-3-5-21-11/h3-6,8H,2,7H2,1H3,(H,15,16)(H,17,18)/b9-6+
InChIKeyOTYKLFPMNVNBKG-RMKNXTFCSA-N
MW306.34 g/mol
LogP2.56
Rot. Bonds6

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

(E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid (PubChem CID 11098807) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid
PubChem CID11098807
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid
SMILESCCOC(=O)/C(=C/c1cn[nH]c1-c1cccs1)CC(=O)O
InChIInChI=1S/C14H14N2O4S/c1-2-20-14(19)9(7-12(17)18)6-10-8-15-16-13(10)11-4-3-5-21-11/h3-6,8H,2,7H2,1H3,(H,15,16)(H,17,18)/b9-6+
InChIKeyOTYKLFPMNVNBKG-RMKNXTFCSA-N
XLogP2.56
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 131619925
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
3-(5-thiophen-2-yl-1H-pyrazol-4-yl)propanoic acid
CID 39096230
N-butyl-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 71824151
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 54959684
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
CID 60863763
(1E)-6-methyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylidene]-5H-furo[3,4-c]pyridine-3,4-dione
CID 6324434
(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 67133424
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
N-(2-methylpropyl)-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 71824157
N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135647508

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid?
The IUPAC name of (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid (CID 11098807) is (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid.
What is the SMILES notation for (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid?
The canonical SMILES for (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid is CCOC(=O)/C(=C/c1cn[nH]c1-c1cccs1)CC(=O)O.
What is the InChIKey of (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid?
The InChIKey is OTYKLFPMNVNBKG-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-20-14(19)9(7-12(17)18)6-10-8-15-16-13(10)11-4-3-5-21-11/h3-6,8H,2,7H2,1H3,(H,15,16)(H,17,18)/b9-6+.
What are the key properties of (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid?
(E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxycarbonyl-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)but-3-enoic acid is sourced from PubChem (CID 11098807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).