4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid

C16H19FN2O3 — CID 122572212

IUPAC4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCCCCOc1cc(F)ccc1-c1c(C)nn(C)c1C(=O)O
InChIInChI=1S/C16H19FN2O3/c1-4-5-8-22-13-9-11(17)6-7-12(13)14-10(2)18-19(3)15(14)16(20)21/h6-7,9H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyNIHLREUCJPNXKA-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.41
Rot. Bonds6

About 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid

4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid (PubChem CID 122572212) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid
PubChem CID122572212
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCCCCOc1cc(F)ccc1-c1c(C)nn(C)c1C(=O)O
InChIInChI=1S/C16H19FN2O3/c1-4-5-8-22-13-9-11(17)6-7-12(13)14-10(2)18-19(3)15(14)16(20)21/h6-7,9H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyNIHLREUCJPNXKA-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid (CID 122572212) is 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid is CCCCOc1cc(F)ccc1-c1c(C)nn(C)c1C(=O)O.
What is the InChIKey of 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid?
The InChIKey is NIHLREUCJPNXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-4-5-8-22-13-9-11(17)6-7-12(13)14-10(2)18-19(3)15(14)16(20)21/h6-7,9H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid?
4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxy-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 122572212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).