4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid

C12H11FN2O2 — CID 28604629

IUPAC4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C12H11FN2O2/c1-7-5-8(2)15(14-7)11-4-3-9(12(16)17)6-10(11)13/h3-6H,1-2H3,(H,16,17)
InChIKeyBWDANXPJRCVMOB-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.33
Rot. Bonds2

About 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid

4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid (PubChem CID 28604629) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid
PubChem CID28604629
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C12H11FN2O2/c1-7-5-8(2)15(14-7)11-4-3-9(12(16)17)6-10(11)13/h3-6H,1-2H3,(H,16,17)
InChIKeyBWDANXPJRCVMOB-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid (CID 28604629) is 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid is Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is BWDANXPJRCVMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-7-5-8(2)15(14-7)11-4-3-9(12(16)17)6-10(11)13/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid?
4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 28604629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).