N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide

C13H21N5O3 — CID 47061410

IUPACN-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCC1CCN(CCNC(=O)Cn2ccc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C13H21N5O3/c1-11-2-6-16(7-3-11)9-5-14-13(19)10-17-8-4-12(15-17)18(20)21/h4,8,11H,2-3,5-7,9-10H2,1H3,(H,14,19)
InChIKeyJJCGLOTZYFKTJV-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.64
Rot. Bonds6

About N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 47061410) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID47061410
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC NameN-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCC1CCN(CCNC(=O)Cn2ccc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C13H21N5O3/c1-11-2-6-16(7-3-11)9-5-14-13(19)10-17-8-4-12(15-17)18(20)21/h4,8,11H,2-3,5-7,9-10H2,1H3,(H,14,19)
InChIKeyJJCGLOTZYFKTJV-UHFFFAOYSA-N
XLogP0.64
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 47061410) is N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide is CC1CCN(CCNC(=O)Cn2ccc([N+](=O)[O-])n2)CC1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is JJCGLOTZYFKTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-11-2-6-16(7-3-11)9-5-14-13(19)10-17-8-4-12(15-17)18(20)21/h4,8,11H,2-3,5-7,9-10H2,1H3,(H,14,19).
What are the key properties of N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 295.34 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 47061410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).