(3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one

C10H12FN3O2 — CID 157357927

IUPAC(3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCC(=O)[C@H]1C(=O)NC[C@@H]1c1cnn(C)c1F
InChIInChI=1S/C10H12FN3O2/c1-5(15)8-6(3-12-10(8)16)7-4-13-14(2)9(7)11/h4,6,8H,3H2,1-2H3,(H,12,16)/t6-,8-/m1/s1
InChIKeyBIHPJUOAQVATFD-HTRCEHHLSA-N
MW225.22 g/mol
LogP-0.02
Rot. Bonds2

About (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one

(3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 157357927) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID157357927
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name(3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCC(=O)[C@H]1C(=O)NC[C@@H]1c1cnn(C)c1F
InChIInChI=1S/C10H12FN3O2/c1-5(15)8-6(3-12-10(8)16)7-4-13-14(2)9(7)11/h4,6,8H,3H2,1-2H3,(H,12,16)/t6-,8-/m1/s1
InChIKeyBIHPJUOAQVATFD-HTRCEHHLSA-N
XLogP-0.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
CID 66107601
rac-(3R,4S)-N-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 119031227
1-ethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide
CID 72916628
(2R,3R)-1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 91654365
N-methyl-2-[(3R)-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]acetamide
CID 129624573
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
Ethyl 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
CID 174336349
(4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 174336380
4-[1-(Difluoromethyl)pyrazol-4-yl]pyrrolidin-2-one
CID 177763358

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 157357927) is (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one is CC(=O)[C@H]1C(=O)NC[C@@H]1c1cnn(C)c1F.
What is the InChIKey of (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is BIHPJUOAQVATFD-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-5(15)8-6(3-12-10(8)16)7-4-13-14(2)9(7)11/h4,6,8H,3H2,1-2H3,(H,12,16)/t6-,8-/m1/s1.
What are the key properties of (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one?
(3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 225.22 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 157357927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).