1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol

C21H26ClN3O3 — CID 73305897

IUPAC1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol
SMILESCC(O)CN(Cc1ccc2c(c1)OCO2)CC1CNNC1c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3/c1-14(26)10-25(11-15-2-7-19-20(8-15)28-13-27-19)12-17-9-23-24-21(17)16-3-5-18(22)6-4-16/h2-8,14,17,21,23-24,26H,9-13H2,1H3
InChIKeyDQSTVLOHUCYYDH-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.72
Rot. Bonds7

About 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol

1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol (PubChem CID 73305897) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol
PubChem CID73305897
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol
SMILESCC(O)CN(Cc1ccc2c(c1)OCO2)CC1CNNC1c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3/c1-14(26)10-25(11-15-2-7-19-20(8-15)28-13-27-19)12-17-9-23-24-21(17)16-3-5-18(22)6-4-16/h2-8,14,17,21,23-24,26H,9-13H2,1H3
InChIKeyDQSTVLOHUCYYDH-UHFFFAOYSA-N
XLogP2.72
TPSA65.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-methylpyrazolidine-4-carboxamide
CID 52990222
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylmethanamine
CID 74416124
N'-benzyl-N'-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethylethane-1,2-diamine
CID 74552940
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
CID 93164723
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
CID 78356817
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol
CID 51495609
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 52986589
1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol
CID 46962135
1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 43818296

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol?
The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol (CID 73305897) is 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol.
What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol?
The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol is CC(O)CN(Cc1ccc2c(c1)OCO2)CC1CNNC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol?
The InChIKey is DQSTVLOHUCYYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-14(26)10-25(11-15-2-7-19-20(8-15)28-13-27-19)12-17-9-23-24-21(17)16-3-5-18(22)6-4-16/h2-8,14,17,21,23-24,26H,9-13H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol?
1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol has a molecular weight of 403.91 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 73305897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).