2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine

C13H15N3O2 — CID 82478930

IUPAC2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
SMILESCn1nc(CCN)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O2/c1-16-11(7-10(15-16)4-5-14)9-2-3-12-13(6-9)18-8-17-12/h2-3,6-7H,4-5,8,14H2,1H3
InChIKeyIHLYAWZSTAWLHD-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.32
Rot. Bonds3

About 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine

2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine (PubChem CID 82478930) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
PubChem CID82478930
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
SMILESCn1nc(CCN)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O2/c1-16-11(7-10(15-16)4-5-14)9-2-3-12-13(6-9)18-8-17-12/h2-3,6-7H,4-5,8,14H2,1H3
InChIKeyIHLYAWZSTAWLHD-UHFFFAOYSA-N
XLogP1.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-fluoro-3-methylphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82129028
2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine
CID 84605815
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
CID 84611451
5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 110336840
5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 110336837
2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82478929
2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84611467
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone
CID 82132469
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
2-[2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-yl]ethanamine
CID 39134449
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine (CID 82478930) is 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine is Cn1nc(CCN)cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine?
The InChIKey is IHLYAWZSTAWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-11(7-10(15-16)4-5-14)9-2-3-12-13(6-9)18-8-17-12/h2-3,6-7H,4-5,8,14H2,1H3.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine?
2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine has a molecular weight of 245.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine is sourced from PubChem (CID 82478930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).