1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride

C16H15BrClFN4O2 — CID 67447366

IUPAC1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCNCC1
InChIInChI=1S/C16H14BrFN4O2.ClH/c17-12-2-1-10(7-13(12)18)22-16(23)8-15(14(9-19)21-22)24-11-3-5-20-6-4-11;/h1-2,7-8,11,20H,3-6H2;1H
InChIKeyJBLLLKFWPGBAQO-UHFFFAOYSA-N
MW429.68 g/mol
LogP2.56
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride

1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride (PubChem CID 67447366) has the molecular formula C16H15BrClFN4O2 and a molecular weight of 429.68 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
PubChem CID67447366
Molecular FormulaC16H15BrClFN4O2
Molecular Weight429.68 g/mol
Exact Mass428.01
IUPAC Name1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCNCC1
InChIInChI=1S/C16H14BrFN4O2.ClH/c17-12-2-1-10(7-13(12)18)22-16(23)8-15(14(9-19)21-22)24-11-3-5-20-6-4-11;/h1-2,7-8,11,20H,3-6H2;1H
InChIKeyJBLLLKFWPGBAQO-UHFFFAOYSA-N
XLogP2.56
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-fluorophenyl)-4-methoxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
CID 26842148
N-(4-bromophenyl)-1-(4-fluorophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 26842188
N-(4-bromo-2-fluorophenyl)-1-(4-fluorophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 26842189
Tert-butyl 4-(1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxo-1,6-dihydropyridazin-4-yloxy)piperidine-1-carboxylate
CID 44621139
Tert-butyl 4-(1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxo-1,6-dihydropyridazin-4-yloxy)piperidine-1-carboxylate
CID 44621140
1-(4-Bromo-2-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile
CID 67444487
tert-Butyl 4-(1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxo-1,6-dihydropyridazin-4-yloxy)piperidine-1-carboxylate
CID 67444873
tert-Butyl 4-(1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxo-1,6-dihydropyridazin-4-yloxy)piperidine-1-carboxylate
CID 67445269
4-[1-(4-Bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
CID 67445350
1-(4-Bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile
CID 67446020
4-[1-(4-Bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
CID 67446897
4-[1-(4-Bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
CID 67447301

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride (CID 67447366) is 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride is Cl.N#Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCNCC1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride?
The InChIKey is JBLLLKFWPGBAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O2.ClH/c17-12-2-1-10(7-13(12)18)22-16(23)8-15(14(9-19)21-22)24-11-3-5-20-6-4-11;/h1-2,7-8,11,20H,3-6H2;1H.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride?
1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride has a molecular weight of 429.68 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 67447366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).