4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride

C15H18ClN3O3 — CID 135998847

IUPAC4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride
SMILESCc1cc(-c2ccc(O)cc2)n[n+](CCCC(=O)O)c1N.[Cl-]
InChIInChI=1S/C15H17N3O3.ClH/c1-10-9-13(11-4-6-12(19)7-5-11)17-18(15(10)16)8-2-3-14(20)21;/h4-7,9,16H,2-3,8H2,1H3,(H2,17,19,20,21);1H
InChIKeyLICRTCINNMQRAJ-UHFFFAOYSA-N
MW323.78 g/mol
LogP-1.50
Rot. Bonds5

About 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride

4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride (PubChem CID 135998847) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride.

Molecular Properties

Compound Name4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride
PubChem CID135998847
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride
SMILESCc1cc(-c2ccc(O)cc2)n[n+](CCCC(=O)O)c1N.[Cl-]
InChIInChI=1S/C15H17N3O3.ClH/c1-10-9-13(11-4-6-12(19)7-5-11)17-18(15(10)16)8-2-3-14(20)21;/h4-7,9,16H,2-3,8H2,1H3,(H2,17,19,20,21);1H
InChIKeyLICRTCINNMQRAJ-UHFFFAOYSA-N
XLogP-1.50
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Chlorure de famiraprinium
CID 208948
4-[6-Amino-3-(4-methoxyphenyl)-1-pyridazin-1-iumyl]butanoic acid
CID 5275
4-[6-Amino-3-(4-methoxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid bromide
CID 13735396
6-Amino-1-(3-carboxypropyl)-3-(4-methoxyphenyl)pyridazin-1-ium bromide
CID 6419304
Phenol, 4-(6-((2-aminoethyl)amino)-5-methyl-3-pyridazinyl)-, dihydrobromide
CID 135770312
Sr95531 hydrobromide
CID 129848845
4-[6-(2-Aminoethylamino)-5-methylpyridazin-3-yl]phenol
CID 135770313
6-Amino-3-[4-(4-azido-benzyloxy)-phenyl]-1-(3-carboxy-propyl)-pyridazinium bromide
CID 75123759
4-(6-Amino-5-methyl-3-phenylpyridazin-1-ium-1-yl)butanoic acid
CID 208949
4-(6-Amino-4-methyl-3-phenylpyridazin-1-ium-1-yl)butanoic acid
CID 13735361
4-[6-Amino-3-(4-methoxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid
CID 13735397
4-[6-Amino-5-[2-(4-methoxyphenyl)ethyl]-3-phenylpyridazin-1-ium-1-yl]butanoic acid
CID 57814157

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride?
The IUPAC name of 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride (CID 135998847) is 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride.
What is the SMILES notation for 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride?
The canonical SMILES for 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride is Cc1cc(-c2ccc(O)cc2)n[n+](CCCC(=O)O)c1N.[Cl-].
What is the InChIKey of 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride?
The InChIKey is LICRTCINNMQRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.ClH/c1-10-9-13(11-4-6-12(19)7-5-11)17-18(15(10)16)8-2-3-14(20)21;/h4-7,9,16H,2-3,8H2,1H3,(H2,17,19,20,21);1H.
What are the key properties of 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride?
4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride has a molecular weight of 323.78 g/mol, XLogP of -1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride is sourced from PubChem (CID 135998847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).