4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid

C12H10ClFN2O2 — CID 172525309

IUPAC4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(-c2ccc(Cl)cc2)c1F
InChIInChI=1S/C12H10ClFN2O2/c1-2-16-11(14)9(10(15-16)12(17)18)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,17,18)
InChIKeyFOYYJHGCFSLYMT-UHFFFAOYSA-N
MW268.68 g/mol
LogP3.06
Rot. Bonds3

About 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid

4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid (PubChem CID 172525309) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid
PubChem CID172525309
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(-c2ccc(Cl)cc2)c1F
InChIInChI=1S/C12H10ClFN2O2/c1-2-16-11(14)9(10(15-16)12(17)18)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,17,18)
InChIKeyFOYYJHGCFSLYMT-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 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid (CID 172525309) is 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(-c2ccc(Cl)cc2)c1F.
What is the InChIKey of 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid?
The InChIKey is FOYYJHGCFSLYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-2-16-11(14)9(10(15-16)12(17)18)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid?
4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic 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 4-(4-chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid is sourced from PubChem (CID 172525309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).