N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide

C22H18N5O5S+ — CID 123178589

IUPACN-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide
SMILESO=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+](O)c3)c2)c2ncccc2c1=O
InChIInChI=1S/C22H17N5O5S/c28-20-18-7-2-10-23-21(18)27(25-19(20)22(29)24-14-8-9-14)15-4-1-5-16(12-15)33(31,32)17-6-3-11-26(30)13-17/h1-7,10-14H,8-9H2,(H-,24,29,30)/p+1
InChIKeyYTLQLRQKSXRHFV-UHFFFAOYSA-O
MW464.48 g/mol
LogP1.03
Rot. Bonds5

About N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide

N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide (PubChem CID 123178589) has the molecular formula C22H18N5O5S+ and a molecular weight of 464.48 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide
PubChem CID123178589
Molecular FormulaC22H18N5O5S+
Molecular Weight464.48 g/mol
Exact Mass464.10
IUPAC NameN-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide
SMILESO=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+](O)c3)c2)c2ncccc2c1=O
InChIInChI=1S/C22H17N5O5S/c28-20-18-7-2-10-23-21(18)27(25-19(20)22(29)24-14-8-9-14)15-4-1-5-16(12-15)33(31,32)17-6-3-11-26(30)13-17/h1-7,10-14H,8-9H2,(H-,24,29,30)/p+1
InChIKeyYTLQLRQKSXRHFV-UHFFFAOYSA-O
XLogP1.03
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-N-cyclopropyl-4-oxopyrido[2,3-c]pyridazine-3-carboxamide
CID 118492322
N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 91318440
N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10200871
N-cyclopropyl-1-(3-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 58870012
N-cyclopropyl-4-oxo-1-(3-thiophen-3-ylphenyl)-1,8-naphthyridine-3-carboxamide
CID 10178284
N-cyclopropyl-1-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10136385
N-cyclopropyl-3-imidazo[4,5-b]pyridin-3-ylbenzamide
CID 46277251
N-cyclopentyl-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide
CID 53169768
trans-(1R,2R)-2-[3-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 69158736
2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
CID 70317544
cis-(1R,2S)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 10412173
N-cyclopropyl-4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 10136016

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide (CID 123178589) is N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide is O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+](O)c3)c2)c2ncccc2c1=O.
What is the InChIKey of N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide?
The InChIKey is YTLQLRQKSXRHFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N5O5S/c28-20-18-7-2-10-23-21(18)27(25-19(20)22(29)24-14-8-9-14)15-4-1-5-16(12-15)33(31,32)17-6-3-11-26(30)13-17/h1-7,10-14H,8-9H2,(H-,24,29,30)/p+1.
What are the key properties of N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide?
N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide is sourced from PubChem (CID 123178589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).