4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one

C14H20BrN3O3 — CID 114441836

IUPAC4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one
SMILESCOC1(CNc2cnn(CC3CC3)c(=O)c2Br)CCOC1
InChIInChI=1S/C14H20BrN3O3/c1-20-14(4-5-21-9-14)8-16-11-6-17-18(7-10-2-3-10)13(19)12(11)15/h6,10,16H,2-5,7-9H2,1H3
InChIKeyNSJUSCLWPIHHEI-UHFFFAOYSA-N
MW358.24 g/mol
LogP1.63
Rot. Bonds6

About 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one (PubChem CID 114441836) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one
PubChem CID114441836
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one
SMILESCOC1(CNc2cnn(CC3CC3)c(=O)c2Br)CCOC1
InChIInChI=1S/C14H20BrN3O3/c1-20-14(4-5-21-9-14)8-16-11-6-17-18(7-10-2-3-10)13(19)12(11)15/h6,10,16H,2-5,7-9H2,1H3
InChIKeyNSJUSCLWPIHHEI-UHFFFAOYSA-N
XLogP1.63
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one
CID 104705523
4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 114757112
4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114441842
4-bromo-2-(cyclopropylmethyl)-5-(3-methoxypropylamino)pyridazin-3-one
CID 114432904
4-bromo-2-(cyclopropylmethyl)-5-(2-methoxypropylamino)pyridazin-3-one
CID 102698914
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-[(3-methylpiperidin-3-yl)methylamino]pyridazin-3-one
CID 114447176
4-bromo-2-(cyclopropylmethyl)-5-[(2-hydroxy-3-methoxypropyl)amino]pyridazin-3-one
CID 114438543
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
CID 114438594
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one (CID 114441836) is 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one is COC1(CNc2cnn(CC3CC3)c(=O)c2Br)CCOC1.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one?
The InChIKey is NSJUSCLWPIHHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-20-14(4-5-21-9-14)8-16-11-6-17-18(7-10-2-3-10)13(19)12(11)15/h6,10,16H,2-5,7-9H2,1H3.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one has a molecular weight of 358.24 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 114441836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).