2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid

C16H11FN2O3 — CID 139491234

IUPAC2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cn[nH]c2)ccc1Oc1cccc(F)c1
InChIInChI=1S/C16H11FN2O3/c17-12-2-1-3-13(7-12)22-15-5-4-10(6-14(15)16(20)21)11-8-18-19-9-11/h1-9H,(H,18,19)(H,20,21)
InChIKeyYKBJFZADQWNQMQ-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.71
Rot. Bonds4

About 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid

2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid (PubChem CID 139491234) has the molecular formula C16H11FN2O3 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid
PubChem CID139491234
Molecular FormulaC16H11FN2O3
Molecular Weight298.27 g/mol
Exact Mass298.08
IUPAC Name2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cn[nH]c2)ccc1Oc1cccc(F)c1
InChIInChI=1S/C16H11FN2O3/c17-12-2-1-3-13(7-12)22-15-5-4-10(6-14(15)16(20)21)11-8-18-19-9-11/h1-9H,(H,18,19)(H,20,21)
InChIKeyYKBJFZADQWNQMQ-UHFFFAOYSA-N
XLogP3.71
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid (CID 139491234) is 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid is O=C(O)c1cc(-c2cn[nH]c2)ccc1Oc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid?
The InChIKey is YKBJFZADQWNQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3/c17-12-2-1-3-13(7-12)22-15-5-4-10(6-14(15)16(20)21)11-8-18-19-9-11/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid?
2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid has a molecular weight of 298.27 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 139491234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).