4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one

C12H23N3O — CID 103995142

IUPAC4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one
SMILESCCC(CC)n1[nH]c(CC(C)C)c(N)c1=O
InChIInChI=1S/C12H23N3O/c1-5-9(6-2)15-12(16)11(13)10(14-15)7-8(3)4/h8-9,14H,5-7,13H2,1-4H3
InChIKeyNRYKEVURGOYRTK-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.32
Rot. Bonds5

About 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one

4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one (PubChem CID 103995142) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one
PubChem CID103995142
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one
SMILESCCC(CC)n1[nH]c(CC(C)C)c(N)c1=O
InChIInChI=1S/C12H23N3O/c1-5-9(6-2)15-12(16)11(13)10(14-15)7-8(3)4/h8-9,14H,5-7,13H2,1-4H3
InChIKeyNRYKEVURGOYRTK-UHFFFAOYSA-N
XLogP2.32
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one (CID 103995142) is 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one is CCC(CC)n1[nH]c(CC(C)C)c(N)c1=O.
What is the InChIKey of 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one?
The InChIKey is NRYKEVURGOYRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-9(6-2)15-12(16)11(13)10(14-15)7-8(3)4/h8-9,14H,5-7,13H2,1-4H3.
What are the key properties of 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one?
4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one has a molecular weight of 225.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one is sourced from PubChem (CID 103995142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).