4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid

C16H17FN2O2 — CID 171365273

IUPAC4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid
SMILESCc1cc(-c2cnn(C3CCCC3)c2)cc(F)c1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-10-6-11(7-14(17)15(10)16(20)21)12-8-18-19(9-12)13-4-2-3-5-13/h6-9,13H,2-5H2,1H3,(H,20,21)
InChIKeyOJQVMDZBGCUVHS-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.81
Rot. Bonds3

About 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid

4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid (PubChem CID 171365273) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid.

Molecular Properties

Compound Name4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid
PubChem CID171365273
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid
SMILESCc1cc(-c2cnn(C3CCCC3)c2)cc(F)c1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-10-6-11(7-14(17)15(10)16(20)21)12-8-18-19(9-12)13-4-2-3-5-13/h6-9,13H,2-5H2,1H3,(H,20,21)
InChIKeyOJQVMDZBGCUVHS-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid?
The IUPAC name of 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid (CID 171365273) is 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid.
What is the SMILES notation for 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid?
The canonical SMILES for 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid is Cc1cc(-c2cnn(C3CCCC3)c2)cc(F)c1C(=O)O.
What is the InChIKey of 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid?
The InChIKey is OJQVMDZBGCUVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10-6-11(7-14(17)15(10)16(20)21)12-8-18-19(9-12)13-4-2-3-5-13/h6-9,13H,2-5H2,1H3,(H,20,21).
What are the key properties of 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid?
4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid is sourced from PubChem (CID 171365273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).