2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one

C6H11N3O — CID 82651247

IUPAC2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CCN)[nH]1
InChIInChI=1S/C6H11N3O/c1-5-4-6(10)9(8-5)3-2-7/h4,8H,2-3,7H2,1H3
InChIKeyXUNFHMQMZAKQPY-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.56
Rot. Bonds2

About 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one

2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 82651247) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID82651247
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CCN)[nH]1
InChIInChI=1S/C6H11N3O/c1-5-4-6(10)9(8-5)3-2-7/h4,8H,2-3,7H2,1H3
InChIKeyXUNFHMQMZAKQPY-UHFFFAOYSA-N
XLogP-0.56
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one (CID 82651247) is 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(CCN)[nH]1.
What is the InChIKey of 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is XUNFHMQMZAKQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-5-4-6(10)9(8-5)3-2-7/h4,8H,2-3,7H2,1H3.
What are the key properties of 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one?
2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 141.17 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 82651247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).