3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid

C14H15FN2O2 — CID 116864179

IUPAC3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1cc(-c2nn(C(C)C)cc2C(=O)O)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-8(2)17-7-11(14(18)19)13(16-17)10-4-5-12(15)9(3)6-10/h4-8H,1-3H3,(H,18,19)
InChIKeyNHYWBNIBIDROOR-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.28
Rot. Bonds3

About 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid

3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 116864179) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID116864179
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1cc(-c2nn(C(C)C)cc2C(=O)O)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-8(2)17-7-11(14(18)19)13(16-17)10-4-5-12(15)9(3)6-10/h4-8H,1-3H3,(H,18,19)
InChIKeyNHYWBNIBIDROOR-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid (CID 116864179) is 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid is Cc1cc(-c2nn(C(C)C)cc2C(=O)O)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is NHYWBNIBIDROOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-8(2)17-7-11(14(18)19)13(16-17)10-4-5-12(15)9(3)6-10/h4-8H,1-3H3,(H,18,19).
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid?
3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 262.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116864179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).