5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole

C17H23N3O2 — CID 92613045

IUPAC5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2ccnn2C)cc1OC
InChIInChI=1S/C17H23N3O2/c1-19-14(8-9-18-19)12-20-10-4-5-15(20)13-6-7-16(21-2)17(11-13)22-3/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m0/s1
InChIKeyVFZUEIFPTQQVFQ-HNNXBMFYSA-N
MW301.39 g/mol
LogP2.77
Rot. Bonds5

About 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole

5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole (PubChem CID 92613045) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
PubChem CID92613045
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2ccnn2C)cc1OC
InChIInChI=1S/C17H23N3O2/c1-19-14(8-9-18-19)12-20-10-4-5-15(20)13-6-7-16(21-2)17(11-13)22-3/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m0/s1
InChIKeyVFZUEIFPTQQVFQ-HNNXBMFYSA-N
XLogP2.77
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 51934766
2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 38082765
2-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 134001112
4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-ethyl-1,3-thiazole
CID 134001184
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728138
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728136
4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 51934772
1-(2-chloroprop-2-enyl)-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 134001152
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
N,2-dimethyl-6-[(2S)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]pyrimidin-4-amine
CID 125008279
4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 47053220

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole (CID 92613045) is 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole is COc1ccc([C@@H]2CCCN2Cc2ccnn2C)cc1OC.
What is the InChIKey of 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The InChIKey is VFZUEIFPTQQVFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-14(8-9-18-19)12-20-10-4-5-15(20)13-6-7-16(21-2)17(11-13)22-3/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole has a molecular weight of 301.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 92613045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).