[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C17H21N3O4 — CID 91761105

IUPAC[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)C[C@@H]1O
InChIInChI=1S/C17H21N3O4/c1-3-24-16-10-20(9-15(16)21)17(22)14-8-13(18-19-14)11-4-6-12(23-2)7-5-11/h4-8,15-16,21H,3,9-10H2,1-2H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyACTMDKLXZWYHJB-HOTGVXAUSA-N
MW331.37 g/mol
LogP1.31
Rot. Bonds5

About [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 91761105) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID91761105
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)C[C@@H]1O
InChIInChI=1S/C17H21N3O4/c1-3-24-16-10-20(9-15(16)21)17(22)14-8-13(18-19-14)11-4-6-12(23-2)7-5-11/h4-8,15-16,21H,3,9-10H2,1-2H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyACTMDKLXZWYHJB-HOTGVXAUSA-N
XLogP1.31
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 91761105) is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone is CCO[C@H]1CN(C(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is ACTMDKLXZWYHJB-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-24-16-10-20(9-15(16)21)17(22)14-8-13(18-19-14)11-4-6-12(23-2)7-5-11/h4-8,15-16,21H,3,9-10H2,1-2H3,(H,18,19)/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 331.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 91761105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).