[(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol

C13H23N3O2 — CID 128980119

IUPAC[(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol
SMILESCCc1nn(C)cc1CN1C[C@H](OC)C[C@H]1CO
InChIInChI=1S/C13H23N3O2/c1-4-13-10(6-15(2)14-13)7-16-8-12(18-3)5-11(16)9-17/h6,11-12,17H,4-5,7-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyVWPSXLFVPOXDSH-NWDGAFQWSA-N
MW253.35 g/mol
LogP0.56
Rot. Bonds5

About [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol

[(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol (PubChem CID 128980119) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol
PubChem CID128980119
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name[(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol
SMILESCCc1nn(C)cc1CN1C[C@H](OC)C[C@H]1CO
InChIInChI=1S/C13H23N3O2/c1-4-13-10(6-15(2)14-13)7-16-8-12(18-3)5-11(16)9-17/h6,11-12,17H,4-5,7-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyVWPSXLFVPOXDSH-NWDGAFQWSA-N
XLogP0.56
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol (CID 128980119) is [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol is CCc1nn(C)cc1CN1C[C@H](OC)C[C@H]1CO.
What is the InChIKey of [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol?
The InChIKey is VWPSXLFVPOXDSH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-13-10(6-15(2)14-13)7-16-8-12(18-3)5-11(16)9-17/h6,11-12,17H,4-5,7-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol?
[(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol has a molecular weight of 253.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol is sourced from PubChem (CID 128980119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).