5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid

C12H12FN3O2 — CID 22262756

IUPAC5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C12H12FN3O2/c1-2-9-10(12(17)18)15-16(11(9)14)8-5-3-7(13)4-6-8/h3-6H,2,14H2,1H3,(H,17,18)
InChIKeyNSELRTBUVXAMTQ-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.85
Rot. Bonds3

About 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid

5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 22262756) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
PubChem CID22262756
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C12H12FN3O2/c1-2-9-10(12(17)18)15-16(11(9)14)8-5-3-7(13)4-6-8/h3-6H,2,14H2,1H3,(H,17,18)
InChIKeyNSELRTBUVXAMTQ-UHFFFAOYSA-N
XLogP1.85
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid (CID 22262756) is 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is NSELRTBUVXAMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-9-10(12(17)18)15-16(11(9)14)8-5-3-7(13)4-6-8/h3-6H,2,14H2,1H3,(H,17,18).
What are the key properties of 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 22262756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).