4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid

C18H21N3O4 — CID 71894223

IUPAC4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid
SMILESCCCCn1nc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C18H21N3O4/c1-2-3-12-21-16(22)9-8-15(20-21)17(23)19-11-10-13-4-6-14(7-5-13)18(24)25/h4-9H,2-3,10-12H2,1H3,(H,19,23)(H,24,25)
InChIKeyUCIJHNANCQQEMW-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.71
Rot. Bonds8

About 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid

4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid (PubChem CID 71894223) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid
PubChem CID71894223
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid
SMILESCCCCn1nc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C18H21N3O4/c1-2-3-12-21-16(22)9-8-15(20-21)17(23)19-11-10-13-4-6-14(7-5-13)18(24)25/h4-9H,2-3,10-12H2,1H3,(H,19,23)(H,24,25)
InChIKeyUCIJHNANCQQEMW-UHFFFAOYSA-N
XLogP1.71
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 78808234
1-butyl-N-(6-hydroxyhexyl)-6-oxopyridazine-3-carboxamide
CID 103919605
1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 103767607
1-butyl-N-(3,3-diphenylpropyl)-6-oxopyridazine-3-carboxamide
CID 42162037
4-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832412
N-[2-(2-bromophenyl)ethyl]-1-butyl-6-oxopyridazine-3-carboxamide
CID 49003488
1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide
CID 30600615
1-butyl-N-(3-hydroxy-3-phenylpropyl)-6-oxopyridazine-3-carboxamide
CID 111471904
(2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833510
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 46476584
1-butyl-N-[4-(diethylcarbamoyl)phenyl]-6-oxopyridazine-3-carboxamide
CID 30725741
1-butyl-N-(5-hydroxy-4-methylpentyl)-6-oxopyridazine-3-carboxamide
CID 103862339

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid (CID 71894223) is 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid is CCCCn1nc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1=O.
What is the InChIKey of 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is UCIJHNANCQQEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-3-12-21-16(22)9-8-15(20-21)17(23)19-11-10-13-4-6-14(7-5-13)18(24)25/h4-9H,2-3,10-12H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 71894223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).