2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

C16H24FN3O2 — CID 128988030

IUPAC2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1C[C@@H](CO)[C@H](c2cnn(C(C)C)c2)C1
InChIInChI=1S/C16H24FN3O2/c1-10(2)15(17)16(22)19-6-13(9-21)14(8-19)12-5-18-20(7-12)11(3)4/h5,7,11,13-14,21H,6,8-9H2,1-4H3/t13-,14-/m0/s1
InChIKeyYRXFPYNLMFZTCE-KBPBESRZSA-N
MW309.39 g/mol
LogP2.26
Rot. Bonds4

About 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 128988030) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID128988030
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Name2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1C[C@@H](CO)[C@H](c2cnn(C(C)C)c2)C1
InChIInChI=1S/C16H24FN3O2/c1-10(2)15(17)16(22)19-6-13(9-21)14(8-19)12-5-18-20(7-12)11(3)4/h5,7,11,13-14,21H,6,8-9H2,1-4H3/t13-,14-/m0/s1
InChIKeyYRXFPYNLMFZTCE-KBPBESRZSA-N
XLogP2.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one (CID 128988030) is 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one is CC(C)=C(F)C(=O)N1C[C@@H](CO)[C@H](c2cnn(C(C)C)c2)C1.
What is the InChIKey of 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is YRXFPYNLMFZTCE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-10(2)15(17)16(22)19-6-13(9-21)14(8-19)12-5-18-20(7-12)11(3)4/h5,7,11,13-14,21H,6,8-9H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one?
2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 309.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 128988030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).