4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole

C24H27N3O2 — CID 146419355

IUPAC4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole
SMILESCc1cc(-c2cnn(C)c2)ccc1CN1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H27N3O2/c1-17-12-18(21-14-25-26(2)15-21)5-6-20(17)16-27-9-3-4-22(27)19-7-8-23-24(13-19)29-11-10-28-23/h5-8,12-15,22H,3-4,9-11,16H2,1-2H3
InChIKeyZRGCUMVUWCETMD-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.50
Rot. Bonds4

About 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole

4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole (PubChem CID 146419355) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole
PubChem CID146419355
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole
SMILESCc1cc(-c2cnn(C)c2)ccc1CN1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H27N3O2/c1-17-12-18(21-14-25-26(2)15-21)5-6-20(17)16-27-9-3-4-22(27)19-7-8-23-24(13-19)29-11-10-28-23/h5-8,12-15,22H,3-4,9-11,16H2,1-2H3
InChIKeyZRGCUMVUWCETMD-UHFFFAOYSA-N
XLogP4.50
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine
CID 146419478
7-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine
CID 146419840
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 43013095
2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-fluorophenyl]pyridine
CID 146419408
2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419415
2-[3-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419423
4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 154747688
3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine
CID 161154953
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 9453226
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine
CID 146419523

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole?
The IUPAC name of 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole (CID 146419355) is 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole?
The canonical SMILES for 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole is Cc1cc(-c2cnn(C)c2)ccc1CN1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole?
The InChIKey is ZRGCUMVUWCETMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17-12-18(21-14-25-26(2)15-21)5-6-20(17)16-27-9-3-4-22(27)19-7-8-23-24(13-19)29-11-10-28-23/h5-8,12-15,22H,3-4,9-11,16H2,1-2H3.
What are the key properties of 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole?
4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole has a molecular weight of 389.50 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole is sourced from PubChem (CID 146419355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).