5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one

C12H19N5O3 — CID 66027997

IUPAC5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC1CCC(=O)NC1
InChIInChI=1S/C12H19N5O3/c1-3-6-16-12(11(17(19)20)8(2)15-16)14-9-4-5-10(18)13-7-9/h9,14H,3-7H2,1-2H3,(H,13,18)
InChIKeyXFYPZNSCVYNQJK-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.20
Rot. Bonds5

About 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one

5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one (PubChem CID 66027997) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one.

Molecular Properties

Compound Name5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one
PubChem CID66027997
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC1CCC(=O)NC1
InChIInChI=1S/C12H19N5O3/c1-3-6-16-12(11(17(19)20)8(2)15-16)14-9-4-5-10(18)13-7-9/h9,14H,3-7H2,1-2H3,(H,13,18)
InChIKeyXFYPZNSCVYNQJK-UHFFFAOYSA-N
XLogP1.20
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66011549
N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013301
1-ethyl-3-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66010827
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574
3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine
CID 80715312
1,3-dimethyl-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
1-ethyl-N-(4-ethylcyclohexyl)-3-methyl-4-nitropyrazol-5-amine
CID 66011038
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-methyl-N-(1-methylcyclopropyl)-4-nitro-1-propylpyrazol-5-amine
CID 113485574
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclobutan-1-ol
CID 66011060
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one?
The IUPAC name of 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one (CID 66027997) is 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one.
What is the SMILES notation for 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one?
The canonical SMILES for 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one is CCCn1nc(C)c([N+](=O)[O-])c1NC1CCC(=O)NC1.
What is the InChIKey of 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one?
The InChIKey is XFYPZNSCVYNQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-3-6-16-12(11(17(19)20)8(2)15-16)14-9-4-5-10(18)13-7-9/h9,14H,3-7H2,1-2H3,(H,13,18).
What are the key properties of 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one?
5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one has a molecular weight of 281.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one is sourced from PubChem (CID 66027997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).