3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one

C16H25N3O4 — CID 91784454

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C[C@@H]1O
InChIInChI=1S/C16H25N3O4/c1-5-23-14-9-18(8-13(14)21)15(22)6-7-19-11(3)16(12(4)20)10(2)17-19/h13-14,21H,5-9H2,1-4H3/t13-,14-/m0/s1
InChIKeyWVWVSQAQCWHRKC-KBPBESRZSA-N
MW323.39 g/mol
LogP0.70
Rot. Bonds6

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 91784454) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID91784454
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C[C@@H]1O
InChIInChI=1S/C16H25N3O4/c1-5-23-14-9-18(8-13(14)21)15(22)6-7-19-11(3)16(12(4)20)10(2)17-19/h13-14,21H,5-9H2,1-4H3/t13-,14-/m0/s1
InChIKeyWVWVSQAQCWHRKC-KBPBESRZSA-N
XLogP0.70
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 91784454) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one is CCO[C@H]1CN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C[C@@H]1O.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is WVWVSQAQCWHRKC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-5-23-14-9-18(8-13(14)21)15(22)6-7-19-11(3)16(12(4)20)10(2)17-19/h13-14,21H,5-9H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 323.39 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91784454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).