(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol

C16H21N3O — CID 97470069

IUPAC(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCn1cc(CN2CC[C@@H](O)[C@@H]2Cc2ccccc2)cn1
InChIInChI=1S/C16H21N3O/c1-18-11-14(10-17-18)12-19-8-7-16(20)15(19)9-13-5-3-2-4-6-13/h2-6,10-11,15-16,20H,7-9,12H2,1H3/t15-,16+/m0/s1
InChIKeyBVOSDTKYWWFVBU-JKSUJKDBSA-N
MW271.36 g/mol
LogP1.60
Rot. Bonds4

About (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol

(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol (PubChem CID 97470069) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
PubChem CID97470069
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCn1cc(CN2CC[C@@H](O)[C@@H]2Cc2ccccc2)cn1
InChIInChI=1S/C16H21N3O/c1-18-11-14(10-17-18)12-19-8-7-16(20)15(19)9-13-5-3-2-4-6-13/h2-6,10-11,15-16,20H,7-9,12H2,1H3/t15-,16+/m0/s1
InChIKeyBVOSDTKYWWFVBU-JKSUJKDBSA-N
XLogP1.60
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol (CID 97470069) is (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol is Cn1cc(CN2CC[C@@H](O)[C@@H]2Cc2ccccc2)cn1.
What is the InChIKey of (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The InChIKey is BVOSDTKYWWFVBU-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H21N3O/c1-18-11-14(10-17-18)12-19-8-7-16(20)15(19)9-13-5-3-2-4-6-13/h2-6,10-11,15-16,20H,7-9,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol has a molecular weight of 271.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 97470069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).