5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one

C9H12ClN3O2 — CID 79479518

IUPAC5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCC2(CO)CC2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-7-6(3-12-13-8(7)15)11-4-9(5-14)1-2-9/h3,14H,1-2,4-5H2,(H2,11,13,15)
InChIKeyBBTQMMLGQXYSBC-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.61
Rot. Bonds4

About 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one

5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one (PubChem CID 79479518) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one
PubChem CID79479518
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCC2(CO)CC2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-7-6(3-12-13-8(7)15)11-4-9(5-14)1-2-9/h3,14H,1-2,4-5H2,(H2,11,13,15)
InChIKeyBBTQMMLGQXYSBC-UHFFFAOYSA-N
XLogP0.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(1-propan-2-ylcyclopropyl)methylamino]-1H-pyridazin-6-one
CID 103742941
5-chloro-4-[[1-(dimethylamino)cyclobutyl]methylamino]-1H-pyridazin-6-one
CID 105419115
5-chloro-4-[(1-methylsulfanylcyclopentyl)methylamino]-1H-pyridazin-6-one
CID 114117075
5-chloro-4-[(1-methoxycyclobutyl)methylamino]-1H-pyridazin-6-one
CID 103989620
5-chloro-4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-1H-pyridazin-6-one
CID 80746383
5-chloro-4-(4-hydroxybutylamino)-1H-pyridazin-6-one
CID 106842784
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyridazin-6-one
CID 80747439
5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one
CID 78913319
5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyridazin-6-one
CID 80746939
5-chloro-4-(2,2-difluoroethylamino)-1H-pyridazin-6-one
CID 79098505
4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one
CID 78948051

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one (CID 79479518) is 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one is O=c1[nH]ncc(NCC2(CO)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one?
The InChIKey is BBTQMMLGQXYSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-7-6(3-12-13-8(7)15)11-4-9(5-14)1-2-9/h3,14H,1-2,4-5H2,(H2,11,13,15).
What are the key properties of 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one has a molecular weight of 229.67 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 79479518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).