(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid

C17H14N2O2S — CID 2554530

IUPAC(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C17H14N2O2S/c20-16(21)9-8-14-12-19(11-13-5-2-1-3-6-13)18-17(14)15-7-4-10-22-15/h1-10,12H,11H2,(H,20,21)/b9-8+
InChIKeyQPXDCSBPVLLSLU-CMDGGOBGSA-N
MW310.38 g/mol
LogP3.76
Rot. Bonds5

About (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 2554530) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
PubChem CID2554530
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C17H14N2O2S/c20-16(21)9-8-14-12-19(11-13-5-2-1-3-6-13)18-17(14)15-7-4-10-22-15/h1-10,12H,11H2,(H,20,21)/b9-8+
InChIKeyQPXDCSBPVLLSLU-CMDGGOBGSA-N
XLogP3.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
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 (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid (CID 2554530) is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is QPXDCSBPVLLSLU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-16(21)9-8-14-12-19(11-13-5-2-1-3-6-13)18-17(14)15-7-4-10-22-15/h1-10,12H,11H2,(H,20,21)/b9-8+.
What are the key properties of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 2554530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).