4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid

C13H12N2O2 — CID 170484270

IUPAC4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C13H12N2O2/c16-13(17)7-3-5-10-4-1-2-6-11(10)12-8-9-14-15-12/h1-6,8-9H,7H2,(H,14,15)(H,16,17)
InChIKeyAFCWHHMEJKZCPY-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.56
Rot. Bonds4

About 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid

4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid (PubChem CID 170484270) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid
PubChem CID170484270
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C13H12N2O2/c16-13(17)7-3-5-10-4-1-2-6-11(10)12-8-9-14-15-12/h1-6,8-9H,7H2,(H,14,15)(H,16,17)
InChIKeyAFCWHHMEJKZCPY-UHFFFAOYSA-N
XLogP2.56
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid?
The IUPAC name of 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid (CID 170484270) is 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid.
What is the SMILES notation for 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid?
The canonical SMILES for 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid is O=C(O)CC=Cc1ccccc1-c1ccn[nH]1.
What is the InChIKey of 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid?
The InChIKey is AFCWHHMEJKZCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)7-3-5-10-4-1-2-6-11(10)12-8-9-14-15-12/h1-6,8-9H,7H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid?
4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid is sourced from PubChem (CID 170484270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).