3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid

C12H10ClFN2O2 — CID 164526916

IUPAC3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid
SMILESCCn1ncc(Cl)c1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H10ClFN2O2/c1-2-16-11(10(13)6-15-16)7-3-8(12(17)18)5-9(14)4-7/h3-6H,2H2,1H3,(H,17,18)
InChIKeyKEKZMCSFUHSHBH-UHFFFAOYSA-N
MW268.68 g/mol
LogP3.06
Rot. Bonds3

About 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid

3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid (PubChem CID 164526916) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid
PubChem CID164526916
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid
SMILESCCn1ncc(Cl)c1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H10ClFN2O2/c1-2-16-11(10(13)6-15-16)7-3-8(12(17)18)5-9(14)4-7/h3-6H,2H2,1H3,(H,17,18)
InChIKeyKEKZMCSFUHSHBH-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid (CID 164526916) is 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid is CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid?
The InChIKey is KEKZMCSFUHSHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-2-16-11(10(13)6-15-16)7-3-8(12(17)18)5-9(14)4-7/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid?
3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid has a molecular weight of 268.68 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 164526916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).