2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid

C17H18N4O4 — CID 119183766

IUPAC2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)N2CCN(c3cccnn3)CC2)c1
InChIInChI=1S/C17H18N4O4/c22-16(23)12-25-14-4-1-3-13(11-14)17(24)21-9-7-20(8-10-21)15-5-2-6-18-19-15/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyIJVXYGHNWWNQES-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.90
Rot. Bonds5

About 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid

2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid (PubChem CID 119183766) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid
PubChem CID119183766
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)N2CCN(c3cccnn3)CC2)c1
InChIInChI=1S/C17H18N4O4/c22-16(23)12-25-14-4-1-3-13(11-14)17(24)21-9-7-20(8-10-21)15-5-2-6-18-19-15/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyIJVXYGHNWWNQES-UHFFFAOYSA-N
XLogP0.90
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-aminophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 119873679
(4-methylphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060278
(4-fluorophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060430
(4-propan-2-yloxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060380
2-[3-(4-ethenylpiperidine-1-carbonyl)phenoxy]acetic acid
CID 120550130
(2-phenoxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060375
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid
CID 119182562
(2,6-dimethoxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060283
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[4-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 121038204
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid (CID 119183766) is 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)N2CCN(c3cccnn3)CC2)c1.
What is the InChIKey of 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid?
The InChIKey is IJVXYGHNWWNQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-16(23)12-25-14-4-1-3-13(11-14)17(24)21-9-7-20(8-10-21)15-5-2-6-18-19-15/h1-6,11H,7-10,12H2,(H,22,23).
What are the key properties of 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid?
2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid has a molecular weight of 342.36 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyridazin-3-ylpiperazine-1-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 119183766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).