2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone

C16H26N4O — CID 97470992

IUPAC2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@@H]1CCN(C(=O)CC2CC2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H26N4O/c1-18(2)14-6-7-20(16(21)9-12-4-5-12)15(14)8-13-10-17-19(3)11-13/h10-12,14-15H,4-9H2,1-3H3/t14-,15+/m1/s1
InChIKeyLULQTOJNQLEBEE-CABCVRRESA-N
MW290.41 g/mol
LogP1.29
Rot. Bonds5

About 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone

2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 97470992) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID97470992
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@@H]1CCN(C(=O)CC2CC2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H26N4O/c1-18(2)14-6-7-20(16(21)9-12-4-5-12)15(14)8-13-10-17-19(3)11-13/h10-12,14-15H,4-9H2,1-3H3/t14-,15+/m1/s1
InChIKeyLULQTOJNQLEBEE-CABCVRRESA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone (CID 97470992) is 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone is CN(C)[C@@H]1CCN(C(=O)CC2CC2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is LULQTOJNQLEBEE-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4O/c1-18(2)14-6-7-20(16(21)9-12-4-5-12)15(14)8-13-10-17-19(3)11-13/h10-12,14-15H,4-9H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97470992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).