1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone

C16H17F2N3O2 — CID 129345911

IUPAC1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H17F2N3O2/c1-20-8-10(7-19-20)4-16(23)21-9-12(22)6-15(21)11-2-3-13(17)14(18)5-11/h2-3,5,7-8,12,15,22H,4,6,9H2,1H3/t12-,15+/m0/s1
InChIKeyFCGUZZGTSSAPPO-SWLSCSKDSA-N
MW321.33 g/mol
LogP1.58
Rot. Bonds3

About 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone

1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 129345911) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID129345911
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H17F2N3O2/c1-20-8-10(7-19-20)4-16(23)21-9-12(22)6-15(21)11-2-3-13(17)14(18)5-11/h2-3,5,7-8,12,15,22H,4,6,9H2,1H3/t12-,15+/m0/s1
InChIKeyFCGUZZGTSSAPPO-SWLSCSKDSA-N
XLogP1.58
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone (CID 129345911) is 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1.
What is the InChIKey of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is FCGUZZGTSSAPPO-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-20-8-10(7-19-20)4-16(23)21-9-12(22)6-15(21)11-2-3-13(17)14(18)5-11/h2-3,5,7-8,12,15,22H,4,6,9H2,1H3/t12-,15+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 321.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 129345911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).