4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one

C17H19ClN4O4 — CID 133376121

IUPAC4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2(CCO)CCC2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19ClN4O4/c18-15-14(19-11-17(8-9-23)6-1-7-17)10-20-21(16(15)24)12-2-4-13(5-3-12)22(25)26/h2-5,10,19,23H,1,6-9,11H2
InChIKeyROKCHLCAWDCRSL-UHFFFAOYSA-N
MW378.82 g/mol
LogP2.76
Rot. Bonds7

About 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133376121) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133376121
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Name4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2(CCO)CCC2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19ClN4O4/c18-15-14(19-11-17(8-9-23)6-1-7-17)10-20-21(16(15)24)12-2-4-13(5-3-12)22(25)26/h2-5,10,19,23H,1,6-9,11H2
InChIKeyROKCHLCAWDCRSL-UHFFFAOYSA-N
XLogP2.76
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133376121) is 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(NCC2(CCO)CCC2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is ROKCHLCAWDCRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4/c18-15-14(19-11-17(8-9-23)6-1-7-17)10-20-21(16(15)24)12-2-4-13(5-3-12)22(25)26/h2-5,10,19,23H,1,6-9,11H2.
What are the key properties of 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 378.82 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133376121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).