4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole

C17H21N3O2 — CID 154747688

IUPAC4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole
SMILESCn1cc(C2CCCN2Cc2cccc3c2OCCO3)cn1
InChIInChI=1S/C17H21N3O2/c1-19-11-14(10-18-19)15-5-3-7-20(15)12-13-4-2-6-16-17(13)22-9-8-21-16/h2,4,6,10-11,15H,3,5,7-9,12H2,1H3
InChIKeyFJSUFHWUBUILFS-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.53
Rot. Bonds3

About 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole

4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole (PubChem CID 154747688) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole
PubChem CID154747688
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole
SMILESCn1cc(C2CCCN2Cc2cccc3c2OCCO3)cn1
InChIInChI=1S/C17H21N3O2/c1-19-11-14(10-18-19)15-5-3-7-20(15)12-13-4-2-6-16-17(13)22-9-8-21-16/h2,4,6,10-11,15H,3,5,7-9,12H2,1H3
InChIKeyFJSUFHWUBUILFS-UHFFFAOYSA-N
XLogP2.53
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 71928467
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-ethylpiperidine
CID 52763520
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
CID 43583958
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009867
4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole
CID 146419355
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95308395
3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95311248
3-(furan-2-yl)-5-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95569796
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine
CID 51619077
4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 95143216
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,4-dimethylpiperazine
CID 154748269
4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole?
The IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole (CID 154747688) is 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole?
The canonical SMILES for 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole is Cn1cc(C2CCCN2Cc2cccc3c2OCCO3)cn1.
What is the InChIKey of 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole?
The InChIKey is FJSUFHWUBUILFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-11-14(10-18-19)15-5-3-7-20(15)12-13-4-2-6-16-17(13)22-9-8-21-16/h2,4,6,10-11,15H,3,5,7-9,12H2,1H3.
What are the key properties of 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole?
4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole has a molecular weight of 299.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole is sourced from PubChem (CID 154747688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).