5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one

C8H3BrClF3N4O — CID 86002003

IUPAC5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one
SMILESO=c1c(-n2ccc(C(F)(F)F)n2)n[nH]c(Cl)c1Br
InChIInChI=1S/C8H3BrClF3N4O/c9-4-5(18)7(15-14-6(4)10)17-2-1-3(16-17)8(11,12)13/h1-2H,(H,14,18)
InChIKeyVPGUUCQVLRMGMA-UHFFFAOYSA-N
MW343.49 g/mol
LogP2.39
Rot. Bonds1

About 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one

5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one (PubChem CID 86002003) has the molecular formula C8H3BrClF3N4O and a molecular weight of 343.49 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one
PubChem CID86002003
Molecular FormulaC8H3BrClF3N4O
Molecular Weight343.49 g/mol
Exact Mass341.91
IUPAC Name5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one
SMILESO=c1c(-n2ccc(C(F)(F)F)n2)n[nH]c(Cl)c1Br
InChIInChI=1S/C8H3BrClF3N4O/c9-4-5(18)7(15-14-6(4)10)17-2-1-3(16-17)8(11,12)13/h1-2H,(H,14,18)
InChIKeyVPGUUCQVLRMGMA-UHFFFAOYSA-N
XLogP2.39
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one
CID 86001995
5-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 136984723
3-bromo-5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 114837465
2,5-dichloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 79633439
3,6-dichloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-1,2,4-triazine
CID 81036576
1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 54050324
1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 154211349
1-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phthalazine
CID 62140435
3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one
CID 79341877
2-chloro-5-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 79072534
4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridin-2-one
CID 145437201
1-(4-bromo-2,6-difluorophenyl)-3-(trifluoromethyl)pyrazole
CID 86707216

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one (CID 86002003) is 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one is O=c1c(-n2ccc(C(F)(F)F)n2)n[nH]c(Cl)c1Br.
What is the InChIKey of 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one?
The InChIKey is VPGUUCQVLRMGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF3N4O/c9-4-5(18)7(15-14-6(4)10)17-2-1-3(16-17)8(11,12)13/h1-2H,(H,14,18).
What are the key properties of 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one?
5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one has a molecular weight of 343.49 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-4-one is sourced from PubChem (CID 86002003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).