(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol

C22H25N3O3 — CID 25377060

IUPAC(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
SMILESCN(Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)C[C@H](O)c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-24(15-19(26)16-6-4-3-5-7-16)13-18-14-25(2)23-22(18)17-8-9-20-21(12-17)28-11-10-27-20/h3-9,12,14,19,26H,10-11,13,15H2,1-2H3/t19-/m0/s1
InChIKeyVVRFJWDBDBBQAN-IBGZPJMESA-N
MW379.46 g/mol
LogP3.02
Rot. Bonds6

About (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol

(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol (PubChem CID 25377060) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
PubChem CID25377060
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
SMILESCN(Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)C[C@H](O)c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-24(15-19(26)16-6-4-3-5-7-16)13-18-14-25(2)23-22(18)17-8-9-20-21(12-17)28-11-10-27-20/h3-9,12,14,19,26H,10-11,13,15H2,1-2H3/t19-/m0/s1
InChIKeyVVRFJWDBDBBQAN-IBGZPJMESA-N
XLogP3.02
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol with MolForge

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Launch Full Analysis

Related Compounds

(1R)-2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]-1-phenylethanol
CID 31927363
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine
CID 29150934
(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
CID 42932150
(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine
CID 28697901
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 94032091
1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 35593419
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol
CID 94455731
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1-phenylethanol
CID 61371435
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 45169943
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 42245880
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
CID 71911696

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol?
The IUPAC name of (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol (CID 25377060) is (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol?
The canonical SMILES for (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol is CN(Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)C[C@H](O)c1ccccc1.
What is the InChIKey of (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol?
The InChIKey is VVRFJWDBDBBQAN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O3/c1-24(15-19(26)16-6-4-3-5-7-16)13-18-14-25(2)23-22(18)17-8-9-20-21(12-17)28-11-10-27-20/h3-9,12,14,19,26H,10-11,13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol?
(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol has a molecular weight of 379.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol is sourced from PubChem (CID 25377060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).