4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid

C20H19N3O3 — CID 71467194

IUPAC4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid
SMILES[H]/N=c1\ccc(-c2ccc(Oc3ccccc3)cc2)nn1CCCC(=O)O
InChIInChI=1S/C20H19N3O3/c21-19-13-12-18(22-23(19)14-4-7-20(24)25)15-8-10-17(11-9-15)26-16-5-2-1-3-6-16/h1-3,5-6,8-13,21H,4,7,14H2,(H,24,25)/b21-19+
InChIKeyNHQLQJDUCKGFFN-XUTLUUPISA-N
MW349.39 g/mol
LogP3.69
Rot. Bonds7

About 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid

4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid (PubChem CID 71467194) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid
PubChem CID71467194
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid
SMILES[H]/N=c1\ccc(-c2ccc(Oc3ccccc3)cc2)nn1CCCC(=O)O
InChIInChI=1S/C20H19N3O3/c21-19-13-12-18(22-23(19)14-4-7-20(24)25)15-8-10-17(11-9-15)26-16-5-2-1-3-6-16/h1-3,5-6,8-13,21H,4,7,14H2,(H,24,25)/b21-19+
InChIKeyNHQLQJDUCKGFFN-XUTLUUPISA-N
XLogP3.69
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid
CID 56669888
4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide
CID 53357338
2-butyl-6-(4-methoxyphenyl)pyridazin-3-imine;hydrobromide
CID 46919112
11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
CID 10874781
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-phenoxyphenyl)butanamide
CID 16885465
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-phenylbutanamide
CID 16885616
5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 5066502
N-(4-methoxyphenyl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884439
4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid
CID 46205265
N-benzyl-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
CID 16885143
phenoxybenzene;tetradecanoic acid
CID 175422794

Frequently Asked Questions

What is the IUPAC name of 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid?
The IUPAC name of 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid (CID 71467194) is 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid?
The canonical SMILES for 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid is [H]/N=c1\ccc(-c2ccc(Oc3ccccc3)cc2)nn1CCCC(=O)O.
What is the InChIKey of 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid?
The InChIKey is NHQLQJDUCKGFFN-XUTLUUPISA-N. The full InChI is InChI=1S/C20H19N3O3/c21-19-13-12-18(22-23(19)14-4-7-20(24)25)15-8-10-17(11-9-15)26-16-5-2-1-3-6-16/h1-3,5-6,8-13,21H,4,7,14H2,(H,24,25)/b21-19+.
What are the key properties of 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid?
4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid is sourced from PubChem (CID 71467194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).