1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C11H14FN3O3 — CID 119259035

IUPAC1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1
InChIInChI=1S/C11H14FN3O3/c1-2-15-6-8(5-13-15)9(16)14-4-3-11(12,7-14)10(17)18/h5-6H,2-4,7H2,1H3,(H,17,18)
InChIKeyJKPFUOLGRMBDFW-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.54
Rot. Bonds3

About 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259035) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259035
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1
InChIInChI=1S/C11H14FN3O3/c1-2-15-6-8(5-13-15)9(16)14-4-3-11(12,7-14)10(17)18/h5-6H,2-4,7H2,1H3,(H,17,18)
InChIKeyJKPFUOLGRMBDFW-UHFFFAOYSA-N
XLogP0.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-Ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709096
1-(1-Methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709421
1-[(1-Methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709648
(1-Tert-butylpyrazol-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 72002119
2-[(1-Methylpyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258710
1-(3-Fluorobutyl)pyrazole-4-carboxylic acid
CID 84660502
1-(3-Fluoro-3-methylbutyl)pyrazole-4-carboxylic acid
CID 84669388
(1-tert-butylpyrazol-4-yl)-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97979114
(1-tert-butylpyrazol-4-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97979115
1-(1,3-Dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 102801260
1-[(1-Propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
1-[(1-Propan-2-ylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 108388027

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259035) is 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is CCn1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1.
What is the InChIKey of 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is JKPFUOLGRMBDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-2-15-6-8(5-13-15)9(16)14-4-3-11(12,7-14)10(17)18/h5-6H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).