(3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid

C9H10FN3O3 — CID 154618034

IUPAC(3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1ncc([C@H]2CNC(=O)[C@@H]2C(=O)O)c1F
InChIInChI=1S/C9H10FN3O3/c1-13-7(10)5(3-12-13)4-2-11-8(14)6(4)9(15)16/h3-4,6H,2H2,1H3,(H,11,14)(H,15,16)/t4-,6-/m1/s1
InChIKeyLMBFVVZOOYDHHO-INEUFUBQSA-N
MW227.19 g/mol
LogP-0.53
Rot. Bonds2

About (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid

(3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 154618034) has the molecular formula C9H10FN3O3 and a molecular weight of 227.19 g/mol. Its IUPAC name is (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID154618034
Molecular FormulaC9H10FN3O3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name(3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1ncc([C@H]2CNC(=O)[C@@H]2C(=O)O)c1F
InChIInChI=1S/C9H10FN3O3/c1-13-7(10)5(3-12-13)4-2-11-8(14)6(4)9(15)16/h3-4,6H,2H2,1H3,(H,11,14)(H,15,16)/t4-,6-/m1/s1
InChIKeyLMBFVVZOOYDHHO-INEUFUBQSA-N
XLogP-0.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
CID 154618023
(3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 154618036
(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 4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylate
CID 174336349
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
3-Fluoro-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258768
(3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950535
rac-(3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 122163641

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 154618034) is (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid is Cn1ncc([C@H]2CNC(=O)[C@@H]2C(=O)O)c1F.
What is the InChIKey of (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LMBFVVZOOYDHHO-INEUFUBQSA-N. The full InChI is InChI=1S/C9H10FN3O3/c1-13-7(10)5(3-12-13)4-2-11-8(14)6(4)9(15)16/h3-4,6H,2H2,1H3,(H,11,14)(H,15,16)/t4-,6-/m1/s1.
What are the key properties of (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid?
(3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 227.19 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(5-fluoro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154618034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).