1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole

C12H12N2O2 — CID 129497522

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
SMILESc1ccc2c(c1)OC[C@H](Cn1cccn1)O2
InChIInChI=1S/C12H12N2O2/c1-2-5-12-11(4-1)15-9-10(16-12)8-14-7-3-6-13-14/h1-7,10H,8-9H2/t10-/m0/s1
InChIKeyAOLOGTMXAXPFAD-JTQLQIEISA-N
MW216.24 g/mol
LogP1.72
Rot. Bonds2

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole (PubChem CID 129497522) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
PubChem CID129497522
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
SMILESc1ccc2c(c1)OC[C@H](Cn1cccn1)O2
InChIInChI=1S/C12H12N2O2/c1-2-5-12-11(4-1)15-9-10(16-12)8-14-7-3-6-13-14/h1-7,10H,8-9H2/t10-/m0/s1
InChIKeyAOLOGTMXAXPFAD-JTQLQIEISA-N
XLogP1.72
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazolo[1,5-a]pyrazin-4-one
CID 154884077
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]-N-methylacetamide
CID 98360388

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole (CID 129497522) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole is c1ccc2c(c1)OC[C@H](Cn1cccn1)O2.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole?
The InChIKey is AOLOGTMXAXPFAD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-5-12-11(4-1)15-9-10(16-12)8-14-7-3-6-13-14/h1-7,10H,8-9H2/t10-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole has a molecular weight of 216.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole is sourced from PubChem (CID 129497522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).