3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid

C13H12ClFN2O2 — CID 164527097

IUPAC3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid
SMILESCCn1nc(C)c(Cl)c1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H12ClFN2O2/c1-3-17-12(11(14)7(2)16-17)8-4-9(13(18)19)6-10(15)5-8/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyPCDFWVAQCAVWCH-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.37
Rot. Bonds3

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

3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid (PubChem CID 164527097) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid
PubChem CID164527097
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid
SMILESCCn1nc(C)c(Cl)c1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H12ClFN2O2/c1-3-17-12(11(14)7(2)16-17)8-4-9(13(18)19)6-10(15)5-8/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyPCDFWVAQCAVWCH-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.37
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-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid (CID 164527097) is 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid is CCn1nc(C)c(Cl)c1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid?
The InChIKey is PCDFWVAQCAVWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-3-17-12(11(14)7(2)16-17)8-4-9(13(18)19)6-10(15)5-8/h4-6H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid?
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid has a molecular weight of 282.70 g/mol, XLogP of 3.37, 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-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 164527097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).