[(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C18H24N4O3 — CID 110108706

IUPAC[(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOc1ccc(CN(C)[C@@H]2CN(C(=O)c3ccnn3C)C[C@H]2O)cc1
InChIInChI=1S/C18H24N4O3/c1-20(10-13-4-6-14(25-3)7-5-13)16-11-22(12-17(16)23)18(24)15-8-9-19-21(15)2/h4-9,16-17,23H,10-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyGKANWCITPWAMTN-IAGOWNOFSA-N
MW344.42 g/mol
LogP0.75
Rot. Bonds5

About [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 110108706) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID110108706
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOc1ccc(CN(C)[C@@H]2CN(C(=O)c3ccnn3C)C[C@H]2O)cc1
InChIInChI=1S/C18H24N4O3/c1-20(10-13-4-6-14(25-3)7-5-13)16-11-22(12-17(16)23)18(24)15-8-9-19-21(15)2/h4-9,16-17,23H,10-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyGKANWCITPWAMTN-IAGOWNOFSA-N
XLogP0.75
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 110108706) is [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is COc1ccc(CN(C)[C@@H]2CN(C(=O)c3ccnn3C)C[C@H]2O)cc1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is GKANWCITPWAMTN-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-20(10-13-4-6-14(25-3)7-5-13)16-11-22(12-17(16)23)18(24)15-8-9-19-21(15)2/h4-9,16-17,23H,10-12H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 344.42 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 110108706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).