ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate

C11H14FN3O3 — CID 174336349

IUPACethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCC1c1cnn(C)c1F
InChIInChI=1S/C11H14FN3O3/c1-3-18-11(17)8-6(4-13-10(8)16)7-5-14-15(2)9(7)12/h5-6,8H,3-4H2,1-2H3,(H,13,16)
InChIKeyIUUJMIBMFZKSPU-UHFFFAOYSA-N
MW255.25 g/mol
LogP-0.05
Rot. Bonds3

About ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate

ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 174336349) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
PubChem CID174336349
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Nameethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCC1c1cnn(C)c1F
InChIInChI=1S/C11H14FN3O3/c1-3-18-11(17)8-6(4-13-10(8)16)7-5-14-15(2)9(7)12/h5-6,8H,3-4H2,1-2H3,(H,13,16)
InChIKeyIUUJMIBMFZKSPU-UHFFFAOYSA-N
XLogP-0.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

rac-(3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid hydrochloride
CID 122163640
ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 154618002
ethyl (3R)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
CID 154618023
(3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 154618034
(3R)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 155024502
ethyl (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
CID 155196542
(3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 157357927
ethyl (4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 174336326
ethyl (3R)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-hydroxypyrrolidine-3-carboxylate
CID 174336352
(4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 174336380
rac-(3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 122163641
rac-(3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 165999976

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate (CID 174336349) is ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)NCC1c1cnn(C)c1F.
What is the InChIKey of ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is IUUJMIBMFZKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-3-18-11(17)8-6(4-13-10(8)16)7-5-14-15(2)9(7)12/h5-6,8H,3-4H2,1-2H3,(H,13,16).
What are the key properties of ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate?
ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 255.25 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 174336349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).