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

C16H12N2O2S — CID 876549

IUPAC(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C16H12N2O2S/c19-15(20)9-8-12-11-18(13-5-2-1-3-6-13)17-16(12)14-7-4-10-21-14/h1-11H,(H,19,20)/b9-8+
InChIKeyJYTTUZGNGPOHCQ-CMDGGOBGSA-N
MW296.35 g/mol
LogP3.70
Rot. Bonds4

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

(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 876549) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
PubChem CID876549
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C16H12N2O2S/c19-15(20)9-8-12-11-18(13-5-2-1-3-6-13)17-16(12)14-7-4-10-21-14/h1-11H,(H,19,20)/b9-8+
InChIKeyJYTTUZGNGPOHCQ-CMDGGOBGSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.70
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-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid (CID 876549) is (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is JYTTUZGNGPOHCQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-15(20)9-8-12-11-18(13-5-2-1-3-6-13)17-16(12)14-7-4-10-21-14/h1-11H,(H,19,20)/b9-8+.
What are the key properties of (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 296.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 876549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).