4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one

C9H17N3O — CID 4715337

IUPAC4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1[nH][nH]c(=O)c1CCN
InChIInChI=1S/C9H17N3O/c1-9(2,3)7-6(4-5-10)8(13)12-11-7/h4-5,10H2,1-3H3,(H2,11,12,13)
InChIKeyDBPGMSYKGUQMMM-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.50
Rot. Bonds2

About 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one

4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one (PubChem CID 4715337) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one
PubChem CID4715337
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1[nH][nH]c(=O)c1CCN
InChIInChI=1S/C9H17N3O/c1-9(2,3)7-6(4-5-10)8(13)12-11-7/h4-5,10H2,1-3H3,(H2,11,12,13)
InChIKeyDBPGMSYKGUQMMM-UHFFFAOYSA-N
XLogP0.50
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-Aminoethyl)-5-methyl-1H-pyrazol-3(2H)-one
CID 4715331
4-(2-Aminoethyl)-5-isopropyl-1,2-dihydro-3H-pyrazol-3-one
CID 17390073
4-(2-aminoethyl)-5-ethyl-1,2-dihydro-3H-pyrazol-3-one
CID 17390074
5-Methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one
CID 42644211
4-ethyl-3-methyl-1H-pyrazol-5-ol
CID 4285010
5-Tert-butyl-4-methyl-1,2-dihydropyrazol-3-one
CID 21327346
4,5-Diethyl-1,2-dihydropyrazol-3-one
CID 58223609
4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one
CID 59864473
5-(2,2-Diaminoethyl)-4-methyl-1,2-dihydropyrazol-3-one
CID 66691892
4-Tert-butyl-5-methyl-1,2-dihydropyrazol-3-one
CID 69916974
5-Methyl-4-[2-(methylamino)ethyl]-1,2-dihydropyrazol-3-one
CID 82651863
4,5-Ditert-butyl-1,2-dihydropyrazol-3-one
CID 89292922

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one (CID 4715337) is 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one is CC(C)(C)c1[nH][nH]c(=O)c1CCN.
What is the InChIKey of 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one?
The InChIKey is DBPGMSYKGUQMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-9(2,3)7-6(4-5-10)8(13)12-11-7/h4-5,10H2,1-3H3,(H2,11,12,13).
What are the key properties of 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-tert-butyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4715337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).