(1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol

C21H21N3O3 — CID 52806524

IUPAC(1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2[C@H]1NCc1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O3/c25-17-9-13-3-1-2-4-16(13)21(17)22-11-15-12-23-24-20(15)14-5-6-18-19(10-14)27-8-7-26-18/h1-6,10,12,17,21-22,25H,7-9,11H2,(H,23,24)/t17-,21+/m0/s1
InChIKeyYSNOAWZHPIJMBK-LAUBAEHRSA-N
MW363.42 g/mol
LogP2.60
Rot. Bonds4

About (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 52806524) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
PubChem CID52806524
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2[C@H]1NCc1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O3/c25-17-9-13-3-1-2-4-16(13)21(17)22-11-15-12-23-24-20(15)14-5-6-18-19(10-14)27-8-7-26-18/h1-6,10,12,17,21-22,25H,7-9,11H2,(H,23,24)/t17-,21+/m0/s1
InChIKeyYSNOAWZHPIJMBK-LAUBAEHRSA-N
XLogP2.60
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol (CID 52806524) is (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol is O[C@H]1Cc2ccccc2[C@H]1NCc1cn[nH]c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is YSNOAWZHPIJMBK-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-17-9-13-3-1-2-4-16(13)21(17)22-11-15-12-23-24-20(15)14-5-6-18-19(10-14)27-8-7-26-18/h1-6,10,12,17,21-22,25H,7-9,11H2,(H,23,24)/t17-,21+/m0/s1.
What are the key properties of (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 363.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 52806524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).