1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine

C13H23N5O2 — CID 104973568

IUPAC1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
SMILESCCCc1nn(C)c(NCC[C@@H]2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-3-5-11-12(18(19)20)13(17(2)16-11)15-9-7-10-6-4-8-14-10/h10,14-15H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyQKLMJLJPZDACJS-JTQLQIEISA-N
MW281.36 g/mol
LogP1.83
Rot. Bonds7

About 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine

1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine (PubChem CID 104973568) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
PubChem CID104973568
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
SMILESCCCc1nn(C)c(NCC[C@@H]2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-3-5-11-12(18(19)20)13(17(2)16-11)15-9-7-10-6-4-8-14-10/h10,14-15H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyQKLMJLJPZDACJS-JTQLQIEISA-N
XLogP1.83
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.83
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

3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine
CID 114794452
1-methyl-4-nitro-N-(piperidin-2-ylmethyl)-3-propylpyrazol-5-amine
CID 66017120
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-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 81041641
1-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-nitro-3-propylpyrazol-5-amine
CID 66020001
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 83029449
N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 105419128
3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine
CID 66016613

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine (CID 104973568) is 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine is CCCc1nn(C)c(NCC[C@@H]2CCCN2)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine?
The InChIKey is QKLMJLJPZDACJS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N5O2/c1-3-5-11-12(18(19)20)13(17(2)16-11)15-9-7-10-6-4-8-14-10/h10,14-15H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine?
1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine has a molecular weight of 281.36 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine is sourced from PubChem (CID 104973568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).