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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Related Compounds

3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid
CID 141266072
[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]carbamic acid
CID 166708160
3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid
CID 166643495
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane
CID 164879177
6-chloro-4-(8-phenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-amine
CID 164578489
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
CID 170625882
3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid
CID 28690758
3-(2,5-dihydropyrrol-1-yl)benzamide
CID 90286995
[4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate
CID 174364516
3-carbamoylbenzoic acid
CID 3014284
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010

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).