4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one

C14H20BrN3O2 — CID 114757112

IUPAC4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
SMILESO=c1c(Br)c(NCC2(CCO)CC2)cnn1CC1CC1
InChIInChI=1S/C14H20BrN3O2/c15-12-11(16-9-14(3-4-14)5-6-19)7-17-18(13(12)20)8-10-1-2-10/h7,10,16,19H,1-6,8-9H2
InChIKeyDARKXTIBZJJPFP-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.99
Rot. Bonds7

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

4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one (PubChem CID 114757112) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
PubChem CID114757112
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
SMILESO=c1c(Br)c(NCC2(CCO)CC2)cnn1CC1CC1
InChIInChI=1S/C14H20BrN3O2/c15-12-11(16-9-14(3-4-14)5-6-19)7-17-18(13(12)20)8-10-1-2-10/h7,10,16,19H,1-6,8-9H2
InChIKeyDARKXTIBZJJPFP-UHFFFAOYSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
4-bromo-2-(cyclopropylmethyl)-5-[(3-ethyl-2-hydroxypentyl)amino]pyridazin-3-one
CID 106287739
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775
4-bromo-2-(cyclopropylmethyl)-5-[(3-methylpiperidin-3-yl)methylamino]pyridazin-3-one
CID 114447176
4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one
CID 114441836
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
4-bromo-5-[(4-chlorophenyl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
CID 114431110
4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one
CID 114444121

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one (CID 114757112) is 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one is O=c1c(Br)c(NCC2(CCO)CC2)cnn1CC1CC1.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one?
The InChIKey is DARKXTIBZJJPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c15-12-11(16-9-14(3-4-14)5-6-19)7-17-18(13(12)20)8-10-1-2-10/h7,10,16,19H,1-6,8-9H2.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one has a molecular weight of 342.24 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one is sourced from PubChem (CID 114757112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).