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

C12H19N5O3 — CID 66020014

IUPAC5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one
SMILESCCCc1nn(C)c(NCC2CCC(=O)N2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-3-4-9-11(17(19)20)12(16(2)15-9)13-7-8-5-6-10(18)14-8/h8,13H,3-7H2,1-2H3,(H,14,18)
InChIKeySGPBQYPOLIGZQM-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.97
Rot. Bonds6

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

5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one (PubChem CID 66020014) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one
PubChem CID66020014
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one
SMILESCCCc1nn(C)c(NCC2CCC(=O)N2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-3-4-9-11(17(19)20)12(16(2)15-9)13-7-8-5-6-10(18)14-8/h8,13H,3-7H2,1-2H3,(H,14,18)
InChIKeySGPBQYPOLIGZQM-UHFFFAOYSA-N
XLogP0.97
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.97
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

1-methyl-4-nitro-N-(piperidin-2-ylmethyl)-3-propylpyrazol-5-amine
CID 66017120
5-[[(4-amino-1-methyl-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one
CID 66017736
1-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-nitro-3-propylpyrazol-5-amine
CID 66020001
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
CID 104973568
1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine
CID 80613152
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017077
N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 81041641
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one (CID 66020014) is 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one is CCCc1nn(C)c(NCC2CCC(=O)N2)c1[N+](=O)[O-].
What is the InChIKey of 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one?
The InChIKey is SGPBQYPOLIGZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-3-4-9-11(17(19)20)12(16(2)15-9)13-7-8-5-6-10(18)14-8/h8,13H,3-7H2,1-2H3,(H,14,18).
What are the key properties of 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one?
5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one has a molecular weight of 281.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 66020014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).