1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine

C11H15N5O2 — CID 79106780

IUPAC1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine
SMILESCCCc1nn(C)c(Nn2cccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2/c1-3-6-9-10(16(17)18)11(14(2)12-9)13-15-7-4-5-8-15/h4-5,7-8,13H,3,6H2,1-2H3
InChIKeyUWWYREJKJQQUSO-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.96
Rot. Bonds5

About 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine

1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine (PubChem CID 79106780) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine
PubChem CID79106780
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine
SMILESCCCc1nn(C)c(Nn2cccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2/c1-3-6-9-10(16(17)18)11(14(2)12-9)13-15-7-4-5-8-15/h4-5,7-8,13H,3,6H2,1-2H3
InChIKeyUWWYREJKJQQUSO-UHFFFAOYSA-N
XLogP1.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
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

1,3-dimethyl-4-nitro-N-pyrrol-1-ylpyrazol-5-amine
CID 79107523
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
N-(2,2-dimethylcyclopropyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018457
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
1-methyl-N-(1-methylcyclopentyl)-4-nitro-3-propylpyrazol-5-amine
CID 66017867
N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018256
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 106177696

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine (CID 79106780) is 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine is CCCc1nn(C)c(Nn2cccc2)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine?
The InChIKey is UWWYREJKJQQUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-3-6-9-10(16(17)18)11(14(2)12-9)13-15-7-4-5-8-15/h4-5,7-8,13H,3,6H2,1-2H3.
What are the key properties of 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine?
1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine has a molecular weight of 249.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine is sourced from PubChem (CID 79106780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).