4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one

C11H11Br2ClN4O — CID 114386416

IUPAC4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one
SMILESCCn1nc(C)c(Cl)c1Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C11H11Br2ClN4O/c1-3-17-8(10(14)6(2)16-17)5-18-11(19)9(13)7(12)4-15-18/h4H,3,5H2,1-2H3
InChIKeyZJWSGUMHFZWCMH-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.99
Rot. Bonds3

About 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one

4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one (PubChem CID 114386416) has the molecular formula C11H11Br2ClN4O and a molecular weight of 410.50 g/mol. Its IUPAC name is 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one
PubChem CID114386416
Molecular FormulaC11H11Br2ClN4O
Molecular Weight410.50 g/mol
Exact Mass407.90
IUPAC Name4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one
SMILESCCn1nc(C)c(Cl)c1Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C11H11Br2ClN4O/c1-3-17-8(10(14)6(2)16-17)5-18-11(19)9(13)7(12)4-15-18/h4H,3,5H2,1-2H3
InChIKeyZJWSGUMHFZWCMH-UHFFFAOYSA-N
XLogP2.99
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dibromo-2-ethylpyridazin-3-one
CID 10660506
5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
CID 104505777
5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one
CID 80501785
5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one
CID 114583038
5-(2-aminoethylamino)-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one
CID 103221139
4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one
CID 115684690
4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one
CID 31202795
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,3-thiazol-2-one
CID 116622694
4,5-dibromo-2-butylpyridazin-3-one
CID 10828722
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione
CID 66061094
3-amino-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-4-one
CID 82990835
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218474

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one (CID 114386416) is 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one is CCn1nc(C)c(Cl)c1Cn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one?
The InChIKey is ZJWSGUMHFZWCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2ClN4O/c1-3-17-8(10(14)6(2)16-17)5-18-11(19)9(13)7(12)4-15-18/h4H,3,5H2,1-2H3.
What are the key properties of 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one?
4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one has a molecular weight of 410.50 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 114386416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).