3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid

C15H14N2O4 — CID 2389007

IUPAC3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)/C=C/c1cn(CCC(=O)O)nc1-c1ccccc1
InChIInChI=1S/C15H14N2O4/c18-13(19)7-6-12-10-17(9-8-14(20)21)16-15(12)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)(H,20,21)/b7-6+
InChIKeyNIXJSFZJLGUIGZ-VOTSOKGWSA-N
MW286.29 g/mol
LogP2.12
Rot. Bonds6

About 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid

3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid (PubChem CID 2389007) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
PubChem CID2389007
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)/C=C/c1cn(CCC(=O)O)nc1-c1ccccc1
InChIInChI=1S/C15H14N2O4/c18-13(19)7-6-12-10-17(9-8-14(20)21)16-15(12)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)(H,20,21)/b7-6+
InChIKeyNIXJSFZJLGUIGZ-VOTSOKGWSA-N
XLogP2.12
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid (CID 2389007) is 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid is O=C(O)/C=C/c1cn(CCC(=O)O)nc1-c1ccccc1.
What is the InChIKey of 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid?
The InChIKey is NIXJSFZJLGUIGZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-13(19)7-6-12-10-17(9-8-14(20)21)16-15(12)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)(H,20,21)/b7-6+.
What are the key properties of 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid?
3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2389007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).