[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone

C16H28N4O2 — CID 72911785

IUPAC[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
SMILESCCC[C@H]1CN(C(=O)c2cc(C)nn2CCOCC)C[C@@H]1N
InChIInChI=1S/C16H28N4O2/c1-4-6-13-10-19(11-14(13)17)16(21)15-9-12(3)18-20(15)7-8-22-5-2/h9,13-14H,4-8,10-11,17H2,1-3H3/t13-,14-/m0/s1
InChIKeyRZFOGKWVZGUMRJ-KBPBESRZSA-N
MW308.43 g/mol
LogP1.43
Rot. Bonds7

About [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone

[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 72911785) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
PubChem CID72911785
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
SMILESCCC[C@H]1CN(C(=O)c2cc(C)nn2CCOCC)C[C@@H]1N
InChIInChI=1S/C16H28N4O2/c1-4-6-13-10-19(11-14(13)17)16(21)15-9-12(3)18-20(15)7-8-22-5-2/h9,13-14H,4-8,10-11,17H2,1-3H3/t13-,14-/m0/s1
InChIKeyRZFOGKWVZGUMRJ-KBPBESRZSA-N
XLogP1.43
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.43
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 [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone (CID 72911785) is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone is CCC[C@H]1CN(C(=O)c2cc(C)nn2CCOCC)C[C@@H]1N.
What is the InChIKey of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is RZFOGKWVZGUMRJ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-6-13-10-19(11-14(13)17)16(21)15-9-12(3)18-20(15)7-8-22-5-2/h9,13-14H,4-8,10-11,17H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 308.43 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 72911785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).