1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

C20H26N4O — CID 94816467

IUPAC1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC[C@H]1[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C20H26N4O/c25-20(16-23-13-6-11-21-23)24-14-5-10-19(24)18-9-4-12-22(18)15-17-7-2-1-3-8-17/h1-3,6-8,11,13,18-19H,4-5,9-10,12,14-16H2/t18-,19-/m0/s1
InChIKeyPXTLBHKMNHKNPD-OALUTQOASA-N
MW338.45 g/mol
LogP2.54
Rot. Bonds5

About 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 94816467) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID94816467
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC[C@H]1[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C20H26N4O/c25-20(16-23-13-6-11-21-23)24-14-5-10-19(24)18-9-4-12-22(18)15-17-7-2-1-3-8-17/h1-3,6-8,11,13,18-19H,4-5,9-10,12,14-16H2/t18-,19-/m0/s1
InChIKeyPXTLBHKMNHKNPD-OALUTQOASA-N
XLogP2.54
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95596963
1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 97025089
1-[(2S)-2-[(2R)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95160990
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 61410629
1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 96539682
1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 125015317
1-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 110121023
[(2R)-2-[(2R)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 95323240
1-[2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 154748125
3-[(2R)-1-(2-pyrazol-1-ylacetyl)piperidin-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (CID 94816467) is 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCC[C@H]1[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is PXTLBHKMNHKNPD-OALUTQOASA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(16-23-13-6-11-21-23)24-14-5-10-19(24)18-9-4-12-22(18)15-17-7-2-1-3-8-17/h1-3,6-8,11,13,18-19H,4-5,9-10,12,14-16H2/t18-,19-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 338.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 94816467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).