3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one

C16H17BrClFN4O — CID 138472018

IUPAC3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(F)ccc1CN1CCN(c2c(Cl)c(Br)n[nH]c2=O)CC1
InChIInChI=1S/C16H17BrClFN4O/c1-10-8-12(19)3-2-11(10)9-22-4-6-23(7-5-22)14-13(18)15(17)20-21-16(14)24/h2-3,8H,4-7,9H2,1H3,(H,21,24)
InChIKeyUQPUKZKXYIZRME-UHFFFAOYSA-N
MW415.69 g/mol
LogP2.96
Rot. Bonds3

About 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one

3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472018) has the molecular formula C16H17BrClFN4O and a molecular weight of 415.69 g/mol. Its IUPAC name is 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472018
Molecular FormulaC16H17BrClFN4O
Molecular Weight415.69 g/mol
Exact Mass414.03
IUPAC Name3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(F)ccc1CN1CCN(c2c(Cl)c(Br)n[nH]c2=O)CC1
InChIInChI=1S/C16H17BrClFN4O/c1-10-8-12(19)3-2-11(10)9-22-4-6-23(7-5-22)14-13(18)15(17)20-21-16(14)24/h2-3,8H,4-7,9H2,1H3,(H,21,24)
InChIKeyUQPUKZKXYIZRME-UHFFFAOYSA-N
XLogP2.96
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.69
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-5-methyl-1H-pyridazin-6-one
CID 138483620
potassium;carbanide;5-chloro-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one;5-chloro-4-piperidin-1-yl-1H-pyridazin-6-one;5-cyclopropyl-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 164975779
4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
CID 114349079
1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 114349093
1-[(2,5-difluorophenyl)methyl]-4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine
CID 90507456
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
1-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 114345610
1-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 90507425
1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 114349688
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
2-[ethyl-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043091
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138472018) is 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is Cc1cc(F)ccc1CN1CCN(c2c(Cl)c(Br)n[nH]c2=O)CC1.
What is the InChIKey of 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is UQPUKZKXYIZRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN4O/c1-10-8-12(19)3-2-11(10)9-22-4-6-23(7-5-22)14-13(18)15(17)20-21-16(14)24/h2-3,8H,4-7,9H2,1H3,(H,21,24).
What are the key properties of 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 415.69 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).