3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid

C12H11FN2O2 — CID 107957133

IUPAC3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
SMILESCCn1cc(-c2cccc(C(=O)O)c2F)cn1
InChIInChI=1S/C12H11FN2O2/c1-2-15-7-8(6-14-15)9-4-3-5-10(11(9)13)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChIKeyZLGQOSPCPFOJCN-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.41
Rot. Bonds3

About 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid

3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid (PubChem CID 107957133) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
PubChem CID107957133
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
SMILESCCn1cc(-c2cccc(C(=O)O)c2F)cn1
InChIInChI=1S/C12H11FN2O2/c1-2-15-7-8(6-14-15)9-4-3-5-10(11(9)13)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChIKeyZLGQOSPCPFOJCN-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Palovarotene
CID 10295295
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
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3-(1H-pyrazol-4-yl)benzoic Acid
CID 7174253
4-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoic acid
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3-((4-bromo-1H-pyrazol-1-yl)methyl)benzoic acid
CID 661034
3-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 1263648
4-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 6484268
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
3-(1H-pyrazol-1-yl)benzoic acid
CID 2795546
1-(2-Carboxyethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2345078
Benzoic acid, 3-((4-chloro-1H-pyrazol-1-yl)methyl)-
CID 585566

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid?
The IUPAC name of 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid (CID 107957133) is 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid is CCn1cc(-c2cccc(C(=O)O)c2F)cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid?
The InChIKey is ZLGQOSPCPFOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-2-15-7-8(6-14-15)9-4-3-5-10(11(9)13)12(16)17/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid?
3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 107957133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).