5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one

C7H13N3O — CID 18685141

IUPAC5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCc1c(CCN)[nH]n(C)c1=O
InChIInChI=1S/C7H13N3O/c1-5-6(3-4-8)9-10(2)7(5)11/h9H,3-4,8H2,1-2H3
InChIKeyBKEXSIJVHROOPC-UHFFFAOYSA-N
MW155.20 g/mol
LogP-0.48
Rot. Bonds2

About 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one

5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one (PubChem CID 18685141) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one
PubChem CID18685141
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCc1c(CCN)[nH]n(C)c1=O
InChIInChI=1S/C7H13N3O/c1-5-6(3-4-8)9-10(2)7(5)11/h9H,3-4,8H2,1-2H3
InChIKeyBKEXSIJVHROOPC-UHFFFAOYSA-N
XLogP-0.48
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one (CID 18685141) is 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one is Cc1c(CCN)[nH]n(C)c1=O.
What is the InChIKey of 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one?
The InChIKey is BKEXSIJVHROOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-5-6(3-4-8)9-10(2)7(5)11/h9H,3-4,8H2,1-2H3.
What are the key properties of 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one?
5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one has a molecular weight of 155.20 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 18685141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).