6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid

C16H17Cl2N5O3 — CID 142694635

IUPAC6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(OCCN2CCN(c3cc(Cl)nnc3Cl)CC2)nc1
InChIInChI=1S/C16H17Cl2N5O3/c17-13-9-12(15(18)21-20-13)23-5-3-22(4-6-23)7-8-26-14-2-1-11(10-19-14)16(24)25/h1-2,9-10H,3-8H2,(H,24,25)
InChIKeyPVTAAOZOZNZKSP-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.08
Rot. Bonds6

About 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid

6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid (PubChem CID 142694635) has the molecular formula C16H17Cl2N5O3 and a molecular weight of 398.25 g/mol. Its IUPAC name is 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid
PubChem CID142694635
Molecular FormulaC16H17Cl2N5O3
Molecular Weight398.25 g/mol
Exact Mass397.07
IUPAC Name6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(OCCN2CCN(c3cc(Cl)nnc3Cl)CC2)nc1
InChIInChI=1S/C16H17Cl2N5O3/c17-13-9-12(15(18)21-20-13)23-5-3-22(4-6-23)7-8-26-14-2-1-11(10-19-14)16(24)25/h1-2,9-10H,3-8H2,(H,24,25)
InChIKeyPVTAAOZOZNZKSP-UHFFFAOYSA-N
XLogP2.08
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone
CID 158692155
3,6-dichloro-4-[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]pyridazine
CID 15984725
ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878
3,6-dichloro-4-(4-methylpiperazin-1-yl)pyridazine
CID 537742
ethyl 4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzoate
CID 19773562
2-[(5-carbamoyl-2-pyridinyl)oxy]acetic acid
CID 114335315
6-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 166748970
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyridine-3-carboxylic acid
CID 61101138
6-(3-methylbutoxy)pyridine-3-carboxylic acid
CID 22219927
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-thiophen-3-ylmethanone
CID 22443635
3-[2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]ethoxy]-6-methylpyridazine
CID 126861782

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid (CID 142694635) is 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid is O=C(O)c1ccc(OCCN2CCN(c3cc(Cl)nnc3Cl)CC2)nc1.
What is the InChIKey of 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid?
The InChIKey is PVTAAOZOZNZKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O3/c17-13-9-12(15(18)21-20-13)23-5-3-22(4-6-23)7-8-26-14-2-1-11(10-19-14)16(24)25/h1-2,9-10H,3-8H2,(H,24,25).
What are the key properties of 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid?
6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid has a molecular weight of 398.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 142694635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).