4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one

C14H27N3O — CID 63972249

IUPAC4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one
SMILESCC(C)CCN1N=C(C(C)(C)C)C(CCN)C1=O
InChIInChI=1S/C14H27N3O/c1-10(2)7-9-17-13(18)11(6-8-15)12(16-17)14(3,4)5/h10-11H,6-9,15H2,1-5H3
InChIKeyXXSYLNYDOFNZRH-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.24
Rot. Bonds5

About 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one

4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one (PubChem CID 63972249) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one
PubChem CID63972249
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one
SMILESCC(C)CCN1N=C(C(C)(C)C)C(CCN)C1=O
InChIInChI=1S/C14H27N3O/c1-10(2)7-9-17-13(18)11(6-8-15)12(16-17)14(3,4)5/h10-11H,6-9,15H2,1-5H3
InChIKeyXXSYLNYDOFNZRH-UHFFFAOYSA-N
XLogP2.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-5-methyl-2-(3-methylbutyl)-4H-pyrazol-3-one
CID 63972248
4-(2-aminoethyl)-5-methyl-2-(2-methylpropyl)-4H-pyrazol-3-one
CID 63973008
4-(2-aminoethyl)-2-[2-(dimethylamino)ethyl]-5-propan-2-yl-4H-pyrazol-3-one
CID 63973403
2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61414670
4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one
CID 63971272
3-tert-butyl-6-methyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64900734
6-tert-butyl-1-(3-methylbutyl)-3-propylpiperazine-2,5-dione
CID 64873376
3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626715
1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile
CID 116837809
[3-(3-methylbutyl)triazol-4-yl]methanamine
CID 82208466
4-(2-aminoethyl)-2-cycloheptyl-5-methyl-4H-pyrazol-3-one
CID 63971450
2-[6,6-dimethyl-1-(3-methylbutyl)piperidin-3-yl]ethanamine
CID 117021450

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one (CID 63972249) is 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one is CC(C)CCN1N=C(C(C)(C)C)C(CCN)C1=O.
What is the InChIKey of 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one?
The InChIKey is XXSYLNYDOFNZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-10(2)7-9-17-13(18)11(6-8-15)12(16-17)14(3,4)5/h10-11H,6-9,15H2,1-5H3.
What are the key properties of 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one?
4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one has a molecular weight of 253.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one is sourced from PubChem (CID 63972249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).