5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid

C16H19FN2O3 — CID 167398382

IUPAC5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid
SMILESCOc1cc(F)c(Cn2nccc2C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H19FN2O3/c1-16(2,3)14-5-6-18-19(14)9-10-7-11(15(20)21)13(22-4)8-12(10)17/h5-8H,9H2,1-4H3,(H,20,21)
InChIKeyAOOLABJXXVRKAG-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.07
Rot. Bonds4

About 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid

5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid (PubChem CID 167398382) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid
PubChem CID167398382
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid
SMILESCOc1cc(F)c(Cn2nccc2C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H19FN2O3/c1-16(2,3)14-5-6-18-19(14)9-10-7-11(15(20)21)13(22-4)8-12(10)17/h5-8H,9H2,1-4H3,(H,20,21)
InChIKeyAOOLABJXXVRKAG-UHFFFAOYSA-N
XLogP3.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid?
The IUPAC name of 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid (CID 167398382) is 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid is COc1cc(F)c(Cn2nccc2C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid?
The InChIKey is AOOLABJXXVRKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-16(2,3)14-5-6-18-19(14)9-10-7-11(15(20)21)13(22-4)8-12(10)17/h5-8H,9H2,1-4H3,(H,20,21).
What are the key properties of 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid?
5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid has a molecular weight of 306.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 167398382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).