2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid

C15H17FN2O2 — CID 114560393

IUPAC2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid
SMILESCCCn1nc(C)c(-c2cccc(F)c2C(=O)O)c1C
InChIInChI=1S/C15H17FN2O2/c1-4-8-18-10(3)13(9(2)17-18)11-6-5-7-12(16)14(11)15(19)20/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyVHJHVHLUPOGOBD-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.41
Rot. Bonds4

About 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid

2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid (PubChem CID 114560393) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid
PubChem CID114560393
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid
SMILESCCCn1nc(C)c(-c2cccc(F)c2C(=O)O)c1C
InChIInChI=1S/C15H17FN2O2/c1-4-8-18-10(3)13(9(2)17-18)11-6-5-7-12(16)14(11)15(19)20/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyVHJHVHLUPOGOBD-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid
CID 63804811
2-fluoro-6-(2-propylpyrazol-3-yl)benzoic acid
CID 114560318
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
CID 63805510
2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid
CID 114560299
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
CID 63804633
2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
CID 114560401
2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid
CID 167846775
2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 107957677
5-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-methylpyridin-2-amine
CID 79048835
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968
2-fluoro-6-(2-methyl-4-pyridinyl)benzoic acid
CID 114560371

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid?
The IUPAC name of 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid (CID 114560393) is 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid is CCCn1nc(C)c(-c2cccc(F)c2C(=O)O)c1C.
What is the InChIKey of 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid?
The InChIKey is VHJHVHLUPOGOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-4-8-18-10(3)13(9(2)17-18)11-6-5-7-12(16)14(11)15(19)20/h5-7H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid?
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid has a molecular weight of 276.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid is sourced from PubChem (CID 114560393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).