4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid

C17H17N3O3 — CID 56669888

IUPAC4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid
SMILES[H]/N=c1\ccc(-c2ccc(OCC#C)cc2)nn1CCCC(=O)O
InChIInChI=1S/C17H17N3O3/c1-2-12-23-14-7-5-13(6-8-14)15-9-10-16(18)20(19-15)11-3-4-17(21)22/h1,5-10,18H,3-4,11-12H2,(H,21,22)/b18-16+
InChIKeyQNCOWGRTHTWXQC-FBMGVBCBSA-N
MW311.34 g/mol
LogP1.91
Rot. Bonds7

About 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid

4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid (PubChem CID 56669888) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid
PubChem CID56669888
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid
SMILES[H]/N=c1\ccc(-c2ccc(OCC#C)cc2)nn1CCCC(=O)O
InChIInChI=1S/C17H17N3O3/c1-2-12-23-14-7-5-13(6-8-14)15-9-10-16(18)20(19-15)11-3-4-17(21)22/h1,5-10,18H,3-4,11-12H2,(H,21,22)/b18-16+
InChIKeyQNCOWGRTHTWXQC-FBMGVBCBSA-N
XLogP1.91
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-imino-3-(4-phenoxyphenyl)pyridazin-1-yl]butanoic acid
CID 71467194
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
5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 5066502
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-phenylbutanamide
CID 16885616
8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid
CID 23902604
4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
CID 51053004
5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid
CID 166325865
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
N-[2-(dimethylamino)ethyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885496
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195

Frequently Asked Questions

What is the IUPAC name of 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid?
The IUPAC name of 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid (CID 56669888) is 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid?
The canonical SMILES for 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid is [H]/N=c1\ccc(-c2ccc(OCC#C)cc2)nn1CCCC(=O)O.
What is the InChIKey of 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid?
The InChIKey is QNCOWGRTHTWXQC-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-12-23-14-7-5-13(6-8-14)15-9-10-16(18)20(19-15)11-3-4-17(21)22/h1,5-10,18H,3-4,11-12H2,(H,21,22)/b18-16+.
What are the key properties of 4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid?
4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid has a molecular weight of 311.34 g/mol, XLogP of 1.91, 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-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid is sourced from PubChem (CID 56669888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).