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

C16H20ClN3O2 — CID 128983482

IUPAC[(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol
SMILESCO[C@@H]1C[C@@H](CO)N(Cc2ccn(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C16H20ClN3O2/c1-22-16-8-15(11-21)19(10-16)9-13-6-7-20(18-13)14-4-2-12(17)3-5-14/h2-7,15-16,21H,8-11H2,1H3/t15-,16+/m0/s1
InChIKeyJOAPIDNUKCJAIA-JKSUJKDBSA-N
MW321.81 g/mol
LogP2.11
Rot. Bonds5

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

[(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol (PubChem CID 128983482) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol
PubChem CID128983482
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name[(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol
SMILESCO[C@@H]1C[C@@H](CO)N(Cc2ccn(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C16H20ClN3O2/c1-22-16-8-15(11-21)19(10-16)9-13-6-7-20(18-13)14-4-2-12(17)3-5-14/h2-7,15-16,21H,8-11H2,1H3/t15-,16+/m0/s1
InChIKeyJOAPIDNUKCJAIA-JKSUJKDBSA-N
XLogP2.11
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol (CID 128983482) is [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol is CO[C@@H]1C[C@@H](CO)N(Cc2ccn(-c3ccc(Cl)cc3)n2)C1.
What is the InChIKey of [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol?
The InChIKey is JOAPIDNUKCJAIA-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-22-16-8-15(11-21)19(10-16)9-13-6-7-20(18-13)14-4-2-12(17)3-5-14/h2-7,15-16,21H,8-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol?
[(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol has a molecular weight of 321.81 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol is sourced from PubChem (CID 128983482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).