(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

C17H14N2O3 — CID 876610

IUPAC(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)o1
InChIInChI=1S/C17H14N2O3/c1-12-7-9-15(22-12)17-13(8-10-16(20)21)11-19(18-17)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)/b10-8+
InChIKeyAIFVXBUWNSFCAJ-CSKARUKUSA-N
MW294.31 g/mol
LogP3.54
Rot. Bonds4

About (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 876610) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID876610
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)o1
InChIInChI=1S/C17H14N2O3/c1-12-7-9-15(22-12)17-13(8-10-16(20)21)11-19(18-17)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)/b10-8+
InChIKeyAIFVXBUWNSFCAJ-CSKARUKUSA-N
XLogP3.54
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.54
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-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 876610) is (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)o1.
What is the InChIKey of (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is AIFVXBUWNSFCAJ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-12-7-9-15(22-12)17-13(8-10-16(20)21)11-19(18-17)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)/b10-8+.
What are the key properties of (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 876610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).