1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C13H18FN3O3 — CID 119258364

IUPAC1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCn1nc(C)c(C(=O)N2CCC(F)(C(=O)O)C2)c1C
InChIInChI=1S/C13H18FN3O3/c1-4-17-9(3)10(8(2)15-17)11(18)16-6-5-13(14,7-16)12(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKeyVLJMBENPZNLPSK-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.16
Rot. Bonds3

About 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258364) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258364
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCn1nc(C)c(C(=O)N2CCC(F)(C(=O)O)C2)c1C
InChIInChI=1S/C13H18FN3O3/c1-4-17-9(3)10(8(2)15-17)11(18)16-6-5-13(14,7-16)12(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKeyVLJMBENPZNLPSK-UHFFFAOYSA-N
XLogP1.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258364) is 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is CCn1nc(C)c(C(=O)N2CCC(F)(C(=O)O)C2)c1C.
What is the InChIKey of 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is VLJMBENPZNLPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-4-17-9(3)10(8(2)15-17)11(18)16-6-5-13(14,7-16)12(19)20/h4-7H2,1-3H3,(H,19,20).
What are the key properties of 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).