2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one

C17H20ClN3O2 — CID 133496774

IUPAC2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2(CCO)CC2)cnn1Cc1ccccc1
InChIInChI=1S/C17H20ClN3O2/c18-15-14(19-12-17(6-7-17)8-9-22)10-20-21(16(15)23)11-13-4-2-1-3-5-13/h1-5,10,19,22H,6-9,11-12H2
InChIKeyPCFBNAFYSAHVOF-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.52
Rot. Bonds7

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

2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one (PubChem CID 133496774) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
PubChem CID133496774
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2(CCO)CC2)cnn1Cc1ccccc1
InChIInChI=1S/C17H20ClN3O2/c18-15-14(19-12-17(6-7-17)8-9-22)10-20-21(16(15)23)11-13-4-2-1-3-5-13/h1-5,10,19,22H,6-9,11-12H2
InChIKeyPCFBNAFYSAHVOF-UHFFFAOYSA-N
XLogP2.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one
CID 133399133
4-chloro-2-(4-chlorophenyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 133496558
4-chloro-2-ethyl-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridazin-3-one
CID 114441321
2-benzyl-4-chloro-5-[(2-phenyloxolan-3-yl)methylamino]pyridazin-3-one
CID 133353364
methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate
CID 60504808
2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one
CID 55831047
2-benzyl-4-chloro-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 55346837
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
2-benzyl-4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridazin-3-one
CID 133290057
2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one
CID 133385626
4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 114757112

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one (CID 133496774) is 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NCC2(CCO)CC2)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one?
The InChIKey is PCFBNAFYSAHVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-15-14(19-12-17(6-7-17)8-9-22)10-20-21(16(15)23)11-13-4-2-1-3-5-13/h1-5,10,19,22H,6-9,11-12H2.
What are the key properties of 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one?
2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one has a molecular weight of 333.82 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one is sourced from PubChem (CID 133496774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).