(1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C11H16FN3O2 — CID 128988638

IUPAC(1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C11H16FN3O2/c1-2-14-5-8(4-13-14)11(17)15-6-9(12)3-10(15)7-16/h4-5,9-10,16H,2-3,6-7H2,1H3/t9-,10-/m0/s1
InChIKeyPBWGBECPXMKORW-UWVGGRQHSA-N
MW241.27 g/mol
LogP0.45
Rot. Bonds3

About (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128988638) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128988638
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name(1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C11H16FN3O2/c1-2-14-5-8(4-13-14)11(17)15-6-9(12)3-10(15)7-16/h4-5,9-10,16H,2-3,6-7H2,1H3/t9-,10-/m0/s1
InChIKeyPBWGBECPXMKORW-UWVGGRQHSA-N
XLogP0.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 128988638) is (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCn1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PBWGBECPXMKORW-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-2-14-5-8(4-13-14)11(17)15-6-9(12)3-10(15)7-16/h4-5,9-10,16H,2-3,6-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 241.27 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128988638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).