1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C16H26N4O — CID 97025089

IUPAC1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCn1cccn1
InChIInChI=1S/C16H26N4O/c1-2-16(21)20-11-4-7-15(20)14-6-3-9-18(14)12-13-19-10-5-8-17-19/h5,8,10,14-15H,2-4,6-7,9,11-13H2,1H3/t14-,15+/m1/s1
InChIKeyUIGPWOPFHNWAJL-CABCVRRESA-N
MW290.41 g/mol
LogP1.75
Rot. Bonds5

About 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 97025089) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID97025089
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCn1cccn1
InChIInChI=1S/C16H26N4O/c1-2-16(21)20-11-4-7-15(20)14-6-3-9-18(14)12-13-19-10-5-8-17-19/h5,8,10,14-15H,2-4,6-7,9,11-13H2,1H3/t14-,15+/m1/s1
InChIKeyUIGPWOPFHNWAJL-CABCVRRESA-N
XLogP1.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 97025089) is 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCn1cccn1.
What is the InChIKey of 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is UIGPWOPFHNWAJL-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4O/c1-2-16(21)20-11-4-7-15(20)14-6-3-9-18(14)12-13-19-10-5-8-17-19/h5,8,10,14-15H,2-4,6-7,9,11-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97025089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).