4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid

C14H15FN2O2 — CID 114020663

IUPAC4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C(C)C)cc1-c1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-8(2)17-7-12(9(3)16-17)11-6-10(14(18)19)4-5-13(11)15/h4-8H,1-3H3,(H,18,19)
InChIKeyBVZRHELKZZPJHA-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.28
Rot. Bonds3

About 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid

4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid (PubChem CID 114020663) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
PubChem CID114020663
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C(C)C)cc1-c1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-8(2)17-7-12(9(3)16-17)11-6-10(14(18)19)4-5-13(11)15/h4-8H,1-3H3,(H,18,19)
InChIKeyBVZRHELKZZPJHA-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 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid?
The IUPAC name of 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid (CID 114020663) is 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid is Cc1nn(C(C)C)cc1-c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid?
The InChIKey is BVZRHELKZZPJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-8(2)17-7-12(9(3)16-17)11-6-10(14(18)19)4-5-13(11)15/h4-8H,1-3H3,(H,18,19).
What are the key properties of 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid?
4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic 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 4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 114020663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).