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

C22H17N5O4S — CID 118500449

IUPACN-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide
SMILESO=C(NC1CC1)c1nn(-c2cccc(S(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C22H17N5O4S/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)32(31)17-6-3-11-26(30)13-17/h1-7,10-14H,8-9H2,(H,24,29)
InChIKeyHPZQBTCLUVZCLT-UHFFFAOYSA-N
MW447.48 g/mol
LogP1.47
Rot. Bonds5

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

N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide (PubChem CID 118500449) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide
PubChem CID118500449
Molecular FormulaC22H17N5O4S
Molecular Weight447.48 g/mol
Exact Mass447.10
IUPAC NameN-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide
SMILESO=C(NC1CC1)c1nn(-c2cccc(S(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C22H17N5O4S/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)32(31)17-6-3-11-26(30)13-17/h1-7,10-14H,8-9H2,(H,24,29)
InChIKeyHPZQBTCLUVZCLT-UHFFFAOYSA-N
XLogP1.47
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide (CID 118500449) is N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide is O=C(NC1CC1)c1nn(-c2cccc(S(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.
What is the InChIKey of N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide?
The InChIKey is HPZQBTCLUVZCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/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)32(31)17-6-3-11-26(30)13-17/h1-7,10-14H,8-9H2,(H,24,29).
What are the key properties of N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide?
N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfinylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide is sourced from PubChem (CID 118500449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).