3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid

C15H16ClN5O2 — CID 166643499

IUPAC3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid
SMILESNc1nnc(Cl)cc1N1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H16ClN5O2/c16-13-9-12(14(17)19-18-13)21-6-4-20(5-7-21)11-3-1-2-10(8-11)15(22)23/h1-3,8-9H,4-7H2,(H2,17,19)(H,22,23)
InChIKeyZCTBQCYJDBAZPG-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.74
Rot. Bonds3

About 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid

3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid (PubChem CID 166643499) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid
PubChem CID166643499
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid
SMILESNc1nnc(Cl)cc1N1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H16ClN5O2/c16-13-9-12(14(17)19-18-13)21-6-4-20(5-7-21)11-3-1-2-10(8-11)15(22)23/h1-3,8-9H,4-7H2,(H2,17,19)(H,22,23)
InChIKeyZCTBQCYJDBAZPG-UHFFFAOYSA-N
XLogP1.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid (CID 166643499) is 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid is Nc1nnc(Cl)cc1N1CCN(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid?
The InChIKey is ZCTBQCYJDBAZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c16-13-9-12(14(17)19-18-13)21-6-4-20(5-7-21)11-3-1-2-10(8-11)15(22)23/h1-3,8-9H,4-7H2,(H2,17,19)(H,22,23).
What are the key properties of 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid?
3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid has a molecular weight of 333.78 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 166643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).