5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one

C6H12N4O — CID 66691892

IUPAC5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one
SMILESCc1c(CC(N)N)[nH][nH]c1=O
InChIInChI=1S/C6H12N4O/c1-3-4(2-5(7)8)9-10-6(3)11/h5H,2,7-8H2,1H3,(H2,9,10,11)
InChIKeyJGJUKRLJNSLADK-UHFFFAOYSA-N
MW156.19 g/mol
LogP-1.20
Rot. Bonds2

About 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one

5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one (PubChem CID 66691892) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one
PubChem CID66691892
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one
SMILESCc1c(CC(N)N)[nH][nH]c1=O
InChIInChI=1S/C6H12N4O/c1-3-4(2-5(7)8)9-10-6(3)11/h5H,2,7-8H2,1H3,(H2,9,10,11)
InChIKeyJGJUKRLJNSLADK-UHFFFAOYSA-N
XLogP-1.20
TPSA100.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one (CID 66691892) is 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one is Cc1c(CC(N)N)[nH][nH]c1=O.
What is the InChIKey of 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is JGJUKRLJNSLADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-3-4(2-5(7)8)9-10-6(3)11/h5H,2,7-8H2,1H3,(H2,9,10,11).
What are the key properties of 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one?
5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 156.19 g/mol, XLogP of -1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 66691892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).