2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid

C13H13FN2O2 — CID 114560299

IUPAC2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid
SMILESCCCn1cc(-c2cccc(F)c2C(=O)O)cn1
InChIInChI=1S/C13H13FN2O2/c1-2-6-16-8-9(7-15-16)10-4-3-5-11(14)12(10)13(17)18/h3-5,7-8H,2,6H2,1H3,(H,17,18)
InChIKeyIWSWLPGUKOCMPP-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.80
Rot. Bonds4

About 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid

2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid (PubChem CID 114560299) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid
PubChem CID114560299
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid
SMILESCCCn1cc(-c2cccc(F)c2C(=O)O)cn1
InChIInChI=1S/C13H13FN2O2/c1-2-6-16-8-9(7-15-16)10-4-3-5-11(14)12(10)13(17)18/h3-5,7-8H,2,6H2,1H3,(H,17,18)
InChIKeyIWSWLPGUKOCMPP-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
CID 114560297
(2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone
CID 114885302
2-fluoro-6-(2-propylpyrazol-3-yl)benzoic acid
CID 114560318
3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
CID 107957133
3-(1-propylpyrazol-4-yl)pyridine-4-carboxylic acid
CID 66474868
2-[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]acetic acid
CID 166241060
2-fluoro-N-[2-(4-phenylpyrazol-1-yl)ethyl]benzamide
CID 121020133
3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid
CID 171362105
5-fluoro-2-(1-propylpyrazol-4-yl)phenol
CID 83130519
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid
CID 114560393
4-fluoro-3-(1-propylpyrazol-4-yl)aniline
CID 104781165
2-fluoro-6-pyridin-3-ylbenzoic acid
CID 46315544

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid (CID 114560299) is 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid is CCCn1cc(-c2cccc(F)c2C(=O)O)cn1.
What is the InChIKey of 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid?
The InChIKey is IWSWLPGUKOCMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-2-6-16-8-9(7-15-16)10-4-3-5-11(14)12(10)13(17)18/h3-5,7-8H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid?
2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 114560299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).