N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide

C15H25N5O3 — CID 78905461

IUPACN-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(Cn2nccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H25N5O3/c1-3-4-9-17(2)15(21)13-6-10-18(11-7-13)12-19-14(20(22)23)5-8-16-19/h5,8,13H,3-4,6-7,9-12H2,1-2H3
InChIKeyQZSRUODVOKMUMZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.72
Rot. Bonds7

About N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide

N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide (PubChem CID 78905461) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide
PubChem CID78905461
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC NameN-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(Cn2nccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H25N5O3/c1-3-4-9-17(2)15(21)13-6-10-18(11-7-13)12-19-14(20(22)23)5-8-16-19/h5,8,13H,3-4,6-7,9-12H2,1-2H3
InChIKeyQZSRUODVOKMUMZ-UHFFFAOYSA-N
XLogP1.72
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
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-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide (CID 78905461) is N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(Cn2nccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide?
The InChIKey is QZSRUODVOKMUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-3-4-9-17(2)15(21)13-6-10-18(11-7-13)12-19-14(20(22)23)5-8-16-19/h5,8,13H,3-4,6-7,9-12H2,1-2H3.
What are the key properties of N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide?
N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 78905461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).