[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

C16H18FN3O4 — CID 128984863

IUPAC[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2nn(-c3ccc(F)cc3)cc2O)C1
InChIInChI=1S/C16H18FN3O4/c1-24-13-6-12(9-21)19(7-13)16(23)15-14(22)8-20(18-15)11-4-2-10(17)3-5-11/h2-5,8,12-13,21-22H,6-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyMVFRBQRWRMTVHY-QWHCGFSZSA-N
MW335.34 g/mol
LogP0.94
Rot. Bonds4

About [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 128984863) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
PubChem CID128984863
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2nn(-c3ccc(F)cc3)cc2O)C1
InChIInChI=1S/C16H18FN3O4/c1-24-13-6-12(9-21)19(7-13)16(23)15-14(22)8-20(18-15)11-4-2-10(17)3-5-11/h2-5,8,12-13,21-22H,6-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyMVFRBQRWRMTVHY-QWHCGFSZSA-N
XLogP0.94
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone
CID 128988278
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 128984894
(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985191
[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982591
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 128985419
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984802
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 128984890
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128985416
[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 111969897
(4-fluoronaphthalen-1-yl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128990385
(2-chloro-3-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985611
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 128984924

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (CID 128984863) is [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1C[C@@H](CO)N(C(=O)c2nn(-c3ccc(F)cc3)cc2O)C1.
What is the InChIKey of [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is MVFRBQRWRMTVHY-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-24-13-6-12(9-21)19(7-13)16(23)15-14(22)8-20(18-15)11-4-2-10(17)3-5-11/h2-5,8,12-13,21-22H,6-7,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 335.34 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 128984863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).