[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C18H22FN3O3 — CID 128984388

IUPAC[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C18H22FN3O3/c1-12-17(9-20-22(12)14-6-4-13(19)5-7-14)18(23)21-10-16(25-3)8-15(21)11-24-2/h4-7,9,15-16H,8,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyADEBMYJBUNYULE-HOTGVXAUSA-N
MW347.39 g/mol
LogP2.20
Rot. Bonds5

About [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128984388) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128984388
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C18H22FN3O3/c1-12-17(9-20-22(12)14-6-4-13(19)5-7-14)18(23)21-10-16(25-3)8-15(21)11-24-2/h4-7,9,15-16H,8,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyADEBMYJBUNYULE-HOTGVXAUSA-N
XLogP2.20
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 128984388) is [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1C[C@H](OC)CN1C(=O)c1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ADEBMYJBUNYULE-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-12-17(9-20-22(12)14-6-4-13(19)5-7-14)18(23)21-10-16(25-3)8-15(21)11-24-2/h4-7,9,15-16H,8,10-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 347.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128984388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).