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

C15H17FN2O2 — CID 63804811

IUPAC2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid
SMILESCCCn1nc(C)c(-c2ccc(F)cc2C(=O)O)c1C
InChIInChI=1S/C15H17FN2O2/c1-4-7-18-10(3)14(9(2)17-18)12-6-5-11(16)8-13(12)15(19)20/h5-6,8H,4,7H2,1-3H3,(H,19,20)
InChIKeyXYJAWCOKHKNNFX-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.41
Rot. Bonds4

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

2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid (PubChem CID 63804811) 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)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid
PubChem CID63804811
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid
SMILESCCCn1nc(C)c(-c2ccc(F)cc2C(=O)O)c1C
InChIInChI=1S/C15H17FN2O2/c1-4-7-18-10(3)14(9(2)17-18)12-6-5-11(16)8-13(12)15(19)20/h5-6,8H,4,7H2,1-3H3,(H,19,20)
InChIKeyXYJAWCOKHKNNFX-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid (CID 63804811) is 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid is CCCn1nc(C)c(-c2ccc(F)cc2C(=O)O)c1C.
What is the InChIKey of 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid?
The InChIKey is XYJAWCOKHKNNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-4-7-18-10(3)14(9(2)17-18)12-6-5-11(16)8-13(12)15(19)20/h5-6,8H,4,7H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid?
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-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)-5-fluorobenzoic acid is sourced from PubChem (CID 63804811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).