4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one

C10H14BrF2N3O2 — CID 106178006

IUPAC4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C10H14BrF2N3O2/c1-2-3-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3
InChIKeyLSKKNSKMMSPYRA-UHFFFAOYSA-N
MW326.14 g/mol
LogP1.46
Rot. Bonds6

About 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one

4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one (PubChem CID 106178006) has the molecular formula C10H14BrF2N3O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one
PubChem CID106178006
Molecular FormulaC10H14BrF2N3O2
Molecular Weight326.14 g/mol
Exact Mass325.02
IUPAC Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C10H14BrF2N3O2/c1-2-3-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3
InChIKeyLSKKNSKMMSPYRA-UHFFFAOYSA-N
XLogP1.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102699013
4-Bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 103731267
4-Bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 104854505
4-Chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 104858428
4-Bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 104858506
4-Bromo-2-propan-2-yl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646820
4-Bromo-2-prop-2-ynyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646822
4-Bromo-2-(2-hydroxyethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646928
4-Bromo-2-(2,2,2-trifluoroethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646931
4-Bromo-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647039
4-Bromo-2-[2-(dimethylamino)ethyl]-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647087
4-Bromo-2-propyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647089

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one (CID 106178006) is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one is CCCn1ncc(NCC(F)(F)CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one?
The InChIKey is LSKKNSKMMSPYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF2N3O2/c1-2-3-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3.
What are the key properties of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one?
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one has a molecular weight of 326.14 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propylpyridazin-3-one is sourced from PubChem (CID 106178006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).