4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid

C15H10N2O2 — CID 59416972

IUPAC4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid
SMILESCn1cc(C#CC#Cc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H10N2O2/c1-17-11-13(10-16-17)5-3-2-4-12-6-8-14(9-7-12)15(18)19/h6-11H,1H3,(H,18,19)
InChIKeyOIOTUDIVGPPZDR-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.52
Rot. Bonds1

About 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid

4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid (PubChem CID 59416972) has the molecular formula C15H10N2O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid
PubChem CID59416972
Molecular FormulaC15H10N2O2
Molecular Weight250.26 g/mol
Exact Mass250.07
IUPAC Name4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid
SMILESCn1cc(C#CC#Cc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H10N2O2/c1-17-11-13(10-16-17)5-3-2-4-12-6-8-14(9-7-12)15(18)19/h6-11H,1H3,(H,18,19)
InChIKeyOIOTUDIVGPPZDR-UHFFFAOYSA-N
XLogP1.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid?
The IUPAC name of 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid (CID 59416972) is 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid.
What is the SMILES notation for 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid?
The canonical SMILES for 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid is Cn1cc(C#CC#Cc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid?
The InChIKey is OIOTUDIVGPPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2/c1-17-11-13(10-16-17)5-3-2-4-12-6-8-14(9-7-12)15(18)19/h6-11H,1H3,(H,18,19).
What are the key properties of 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid?
4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid has a molecular weight of 250.26 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid is sourced from PubChem (CID 59416972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).