3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid

C13H12N2O2 — CID 141357520

IUPAC3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid
SMILESC/C=C/c1cc(-c2cccc(C(=O)O)c2)n[nH]1
InChIInChI=1S/C13H12N2O2/c1-2-4-11-8-12(15-14-11)9-5-3-6-10(7-9)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b4-2+
InChIKeyFIKFSIVOLZQDSE-DUXPYHPUSA-N
MW228.25 g/mol
LogP2.81
Rot. Bonds3

About 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid

3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid (PubChem CID 141357520) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid
PubChem CID141357520
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid
SMILESC/C=C/c1cc(-c2cccc(C(=O)O)c2)n[nH]1
InChIInChI=1S/C13H12N2O2/c1-2-4-11-8-12(15-14-11)9-5-3-6-10(7-9)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b4-2+
InChIKeyFIKFSIVOLZQDSE-DUXPYHPUSA-N
XLogP2.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]benzoic acid
CID 118577360
3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357516
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357492
3-[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]benzoic acid
CID 141357507
3-[5-(2,5-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357515
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-(1-methylimidazol-4-yl)benzoic acid
CID 82608062

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid (CID 141357520) is 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid is C/C=C/c1cc(-c2cccc(C(=O)O)c2)n[nH]1.
What is the InChIKey of 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is FIKFSIVOLZQDSE-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-4-11-8-12(15-14-11)9-5-3-6-10(7-9)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b4-2+.
What are the key properties of 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid?
3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 141357520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).