4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride

C17H16ClN5O3 — CID 14941447

IUPAC4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride
SMILESCOc1ccc(-n2nc(C(N)=O)c(N)c(-[n+]3ccccc3)c2=O)cc1.[Cl-]
InChIInChI=1S/C17H15N5O3.ClH/c1-25-12-7-5-11(6-8-12)22-17(24)15(21-9-3-2-4-10-21)13(18)14(20-22)16(19)23;/h2-10H,1H3,(H3-,18,19,23,24);1H
InChIKeyOLQILANCLDKPME-UHFFFAOYSA-N
MW373.80 g/mol
LogP-2.80
Rot. Bonds4

About 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride

4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride (PubChem CID 14941447) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride.

Molecular Properties

Compound Name4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride
PubChem CID14941447
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride
SMILESCOc1ccc(-n2nc(C(N)=O)c(N)c(-[n+]3ccccc3)c2=O)cc1.[Cl-]
InChIInChI=1S/C17H15N5O3.ClH/c1-25-12-7-5-11(6-8-12)22-17(24)15(21-9-3-2-4-10-21)13(18)14(20-22)16(19)23;/h2-10H,1H3,(H3-,18,19,23,24);1H
InChIKeyOLQILANCLDKPME-UHFFFAOYSA-N
XLogP-2.80
TPSA117.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 5-2.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride?
The IUPAC name of 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride (CID 14941447) is 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride.
What is the SMILES notation for 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride?
The canonical SMILES for 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride is COc1ccc(-n2nc(C(N)=O)c(N)c(-[n+]3ccccc3)c2=O)cc1.[Cl-].
What is the InChIKey of 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride?
The InChIKey is OLQILANCLDKPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3.ClH/c1-25-12-7-5-11(6-8-12)22-17(24)15(21-9-3-2-4-10-21)13(18)14(20-22)16(19)23;/h2-10H,1H3,(H3-,18,19,23,24);1H.
What are the key properties of 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride?
4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride has a molecular weight of 373.80 g/mol, XLogP of -2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-methoxyphenyl)-6-oxo-5-pyridin-1-ium-1-ylpyridazine-3-carboxamide chloride is sourced from PubChem (CID 14941447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).