2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C15H15N5O3 — CID 122141664

IUPAC2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCC=C(c2ccccn2)C1
InChIInChI=1S/C15H15N5O3/c21-15(11-19-10-13(8-17-19)20(22)23)18-7-3-4-12(9-18)14-5-1-2-6-16-14/h1-2,4-6,8,10H,3,7,9,11H2
InChIKeyKXTWIKPRSNSQCC-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.50
Rot. Bonds4

About 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 122141664) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID122141664
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCC=C(c2ccccn2)C1
InChIInChI=1S/C15H15N5O3/c21-15(11-19-10-13(8-17-19)20(22)23)18-7-3-4-12(9-18)14-5-1-2-6-16-14/h1-2,4-6,8,10H,3,7,9,11H2
InChIKeyKXTWIKPRSNSQCC-UHFFFAOYSA-N
XLogP1.50
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.50
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 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 122141664) is 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CCC=C(c2ccccn2)C1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is KXTWIKPRSNSQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-15(11-19-10-13(8-17-19)20(22)23)18-7-3-4-12(9-18)14-5-1-2-6-16-14/h1-2,4-6,8,10H,3,7,9,11H2.
What are the key properties of 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 313.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-1-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 122141664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).