4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid

C16H19FN2O3 — CID 139507742

IUPAC4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
SMILESCc1nn(C)c(C)c1CCCOc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H19FN2O3/c1-10-13(11(2)19(3)18-10)5-4-8-22-15-9-12(16(20)21)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyOCKQRALRJHBGGQ-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.89
Rot. Bonds6

About 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid

4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid (PubChem CID 139507742) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
PubChem CID139507742
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
SMILESCc1nn(C)c(C)c1CCCOc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H19FN2O3/c1-10-13(11(2)19(3)18-10)5-4-8-22-15-9-12(16(20)21)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyOCKQRALRJHBGGQ-UHFFFAOYSA-N
XLogP2.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid?
The IUPAC name of 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid (CID 139507742) is 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid?
The canonical SMILES for 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid is Cc1nn(C)c(C)c1CCCOc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid?
The InChIKey is OCKQRALRJHBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-10-13(11(2)19(3)18-10)5-4-8-22-15-9-12(16(20)21)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid?
4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid is sourced from PubChem (CID 139507742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).