[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone

C13H21N5O3 — CID 120810005

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1[nH]nc(C(=O)N2CCC(C)(CN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-3-4-9-11(18(20)21)10(16-15-9)12(19)17-6-5-13(2,7-14)8-17/h3-8,14H2,1-2H3,(H,15,16)
InChIKeyRQXGJLXLXKAHBA-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.08
Rot. Bonds5

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 120810005) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID120810005
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1[nH]nc(C(=O)N2CCC(C)(CN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-3-4-9-11(18(20)21)10(16-15-9)12(19)17-6-5-13(2,7-14)8-17/h3-8,14H2,1-2H3,(H,15,16)
InChIKeyRQXGJLXLXKAHBA-UHFFFAOYSA-N
XLogP1.08
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone (CID 120810005) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone is CCCc1[nH]nc(C(=O)N2CCC(C)(CN)C2)c1[N+](=O)[O-].
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is RQXGJLXLXKAHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-3-4-9-11(18(20)21)10(16-15-9)12(19)17-6-5-13(2,7-14)8-17/h3-8,14H2,1-2H3,(H,15,16).
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 295.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 120810005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).