4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid

C13H12N2O2 — CID 122430192

IUPAC4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C3CC3)[nH]n2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)10-5-3-9(4-6-10)12-7-11(14-15-12)8-1-2-8/h3-8H,1-2H2,(H,14,15)(H,16,17)
InChIKeyTUNXMJUELFSGLP-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.65
Rot. Bonds3

About 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid

4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid (PubChem CID 122430192) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid
PubChem CID122430192
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C3CC3)[nH]n2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)10-5-3-9(4-6-10)12-7-11(14-15-12)8-1-2-8/h3-8H,1-2H2,(H,14,15)(H,16,17)
InChIKeyTUNXMJUELFSGLP-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid?
The IUPAC name of 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid (CID 122430192) is 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid?
The canonical SMILES for 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid is O=C(O)c1ccc(-c2cc(C3CC3)[nH]n2)cc1.
What is the InChIKey of 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid?
The InChIKey is TUNXMJUELFSGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)10-5-3-9(4-6-10)12-7-11(14-15-12)8-1-2-8/h3-8H,1-2H2,(H,14,15)(H,16,17).
What are the key properties of 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid?
4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid is sourced from PubChem (CID 122430192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).