3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide

C15H15N5O4 — CID 122145941

IUPAC3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(=O)[nH]n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N5O4/c21-14-6-5-13(17-18-14)16-15(22)10-3-4-11(12(9-10)20(23)24)19-7-1-2-8-19/h3-6,9H,1-2,7-8H2,(H,18,21)(H,16,17,22)
InChIKeyGQTADWYFQKRZAT-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.53
Rot. Bonds4

About 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide

3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 122145941) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide
PubChem CID122145941
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(=O)[nH]n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N5O4/c21-14-6-5-13(17-18-14)16-15(22)10-3-4-11(12(9-10)20(23)24)19-7-1-2-8-19/h3-6,9H,1-2,7-8H2,(H,18,21)(H,16,17,22)
InChIKeyGQTADWYFQKRZAT-UHFFFAOYSA-N
XLogP1.53
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.53
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

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3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
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3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
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CID 4510251
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CID 23738990

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide (CID 122145941) is 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(=O)[nH]n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is GQTADWYFQKRZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c21-14-6-5-13(17-18-14)16-15(22)10-3-4-11(12(9-10)20(23)24)19-7-1-2-8-19/h3-6,9H,1-2,7-8H2,(H,18,21)(H,16,17,22).
What are the key properties of 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 329.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 122145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).