4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid

C16H14BrF3N4O2 — CID 69047075

IUPAC4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(-c3ccc(Br)cc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C16H14BrF3N4O2/c17-11-3-1-10(2-4-11)12-9-13(21-22-14(12)16(18,19)20)23-5-7-24(8-6-23)15(25)26/h1-4,9H,5-8H2,(H,25,26)
InChIKeySIBQGGUEIRNLDX-UHFFFAOYSA-N
MW431.21 g/mol
LogP3.72
Rot. Bonds2

About 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid

4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid (PubChem CID 69047075) has the molecular formula C16H14BrF3N4O2 and a molecular weight of 431.21 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
PubChem CID69047075
Molecular FormulaC16H14BrF3N4O2
Molecular Weight431.21 g/mol
Exact Mass430.03
IUPAC Name4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(-c3ccc(Br)cc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C16H14BrF3N4O2/c17-11-3-1-10(2-4-11)12-9-13(21-22-14(12)16(18,19)20)23-5-7-24(8-6-23)15(25)26/h1-4,9H,5-8H2,(H,25,26)
InChIKeySIBQGGUEIRNLDX-UHFFFAOYSA-N
XLogP3.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
CID 24880031
(2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol
CID 146861860
4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid
CID 87276901
[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone
CID 58257827
[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 71200161
[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 55656561
6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971605
4-(5-phenyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 68644218
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
(4-bromophenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 20867063
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid
CID 68776024

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid (CID 69047075) is 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(-c3ccc(Br)cc3)c(C(F)(F)F)nn2)CC1.
What is the InChIKey of 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid?
The InChIKey is SIBQGGUEIRNLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N4O2/c17-11-3-1-10(2-4-11)12-9-13(21-22-14(12)16(18,19)20)23-5-7-24(8-6-23)15(25)26/h1-4,9H,5-8H2,(H,25,26).
What are the key properties of 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid?
4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid has a molecular weight of 431.21 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69047075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).