2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine

C13H15N3O2 — CID 82478929

IUPAC2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
SMILESCc1[nH]nc(-c2ccc3c(c2)OCO3)c1CCN
InChIInChI=1S/C13H15N3O2/c1-8-10(4-5-14)13(16-15-8)9-2-3-11-12(6-9)18-7-17-11/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyKIVSYVBZTYYMJW-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.62
Rot. Bonds3

About 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine

2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine (PubChem CID 82478929) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
PubChem CID82478929
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
SMILESCc1[nH]nc(-c2ccc3c(c2)OCO3)c1CCN
InChIInChI=1S/C13H15N3O2/c1-8-10(4-5-14)13(16-15-8)9-2-3-11-12(6-9)18-7-17-11/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyKIVSYVBZTYYMJW-UHFFFAOYSA-N
XLogP1.62
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82483994
2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine
CID 84605815
2-[2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-yl]ethanamine
CID 39134449
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82118021
[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine
CID 116857624
2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
CID 82478930
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 28953743
[5-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]methanamine
CID 82477540
2-[3-(1,3-benzodioxol-5-yl)-5-phenyl-1H-pyrazol-4-yl]-N-hydroxyacetamide
CID 163282611
4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4017312

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine (CID 82478929) is 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine is Cc1[nH]nc(-c2ccc3c(c2)OCO3)c1CCN.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine?
The InChIKey is KIVSYVBZTYYMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-10(4-5-14)13(16-15-8)9-2-3-11-12(6-9)18-7-17-11/h2-3,6H,4-5,7,14H2,1H3,(H,15,16).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine?
2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine has a molecular weight of 245.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine is sourced from PubChem (CID 82478929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).