2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid

C15H14N2O3 — CID 71833557

IUPAC2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1c(C(=O)C=Cc2ccccc2C(=O)O)cnn1C
InChIInChI=1S/C15H14N2O3/c1-10-13(9-16-17(10)2)14(18)8-7-11-5-3-4-6-12(11)15(19)20/h3-9H,1-2H3,(H,19,20)
InChIKeyQGRUKOVVZRKALV-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.32
Rot. Bonds4

About 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid

2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 71833557) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID71833557
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1c(C(=O)C=Cc2ccccc2C(=O)O)cnn1C
InChIInChI=1S/C15H14N2O3/c1-10-13(9-16-17(10)2)14(18)8-7-11-5-3-4-6-12(11)15(19)20/h3-9H,1-2H3,(H,19,20)
InChIKeyQGRUKOVVZRKALV-UHFFFAOYSA-N
XLogP2.32
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.32
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 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid (CID 71833557) is 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid is Cc1c(C(=O)C=Cc2ccccc2C(=O)O)cnn1C.
What is the InChIKey of 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is QGRUKOVVZRKALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10-13(9-16-17(10)2)14(18)8-7-11-5-3-4-6-12(11)15(19)20/h3-9H,1-2H3,(H,19,20).
What are the key properties of 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid?
2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 270.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 71833557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).