[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

C17H24N4O3 — CID 97470297

IUPAC[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4O3/c1-20-12-13(11-19-20)10-15-16(24-9-8-23-2)5-7-21(15)17(22)14-4-3-6-18-14/h3-4,6,11-12,15-16,18H,5,7-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyJBNQYGFYRZGCND-JKSUJKDBSA-N
MW332.40 g/mol
LogP1.24
Rot. Bonds7

About [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97470297) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97470297
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4O3/c1-20-12-13(11-19-20)10-15-16(24-9-8-23-2)5-7-21(15)17(22)14-4-3-6-18-14/h3-4,6,11-12,15-16,18H,5,7-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyJBNQYGFYRZGCND-JKSUJKDBSA-N
XLogP1.24
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97470297) is [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is COCCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is JBNQYGFYRZGCND-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-20-12-13(11-19-20)10-15-16(24-9-8-23-2)5-7-21(15)17(22)14-4-3-6-18-14/h3-4,6,11-12,15-16,18H,5,7-10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97470297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).