(1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone

C17H21N3O3 — CID 91787596

IUPAC(1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)C[C@@H]1O
InChIInChI=1S/C17H21N3O3/c1-2-23-16-12-19(11-15(16)21)17(22)14-8-18-20(10-14)9-13-6-4-3-5-7-13/h3-8,10,15-16,21H,2,9,11-12H2,1H3/t15-,16-/m0/s1
InChIKeyVVZWKKZGLMDLCV-HOTGVXAUSA-N
MW315.37 g/mol
LogP1.15
Rot. Bonds5

About (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone

(1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 91787596) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID91787596
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)C[C@@H]1O
InChIInChI=1S/C17H21N3O3/c1-2-23-16-12-19(11-15(16)21)17(22)14-8-18-20(10-14)9-13-6-4-3-5-7-13/h3-8,10,15-16,21H,2,9,11-12H2,1H3/t15-,16-/m0/s1
InChIKeyVVZWKKZGLMDLCV-HOTGVXAUSA-N
XLogP1.15
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone (CID 91787596) is (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone is CCO[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)C[C@@H]1O.
What is the InChIKey of (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is VVZWKKZGLMDLCV-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-23-16-12-19(11-15(16)21)17(22)14-8-18-20(10-14)9-13-6-4-3-5-7-13/h3-8,10,15-16,21H,2,9,11-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
(1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 315.37 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 91787596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).