2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid

C16H19N3O3 — CID 91055694

IUPAC2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid
SMILESCc1c(Cc2ccc(N(C)C)c(C(=O)O)c2)n[nH]c(=O)c1C
InChIInChI=1S/C16H19N3O3/c1-9-10(2)15(20)18-17-13(9)8-11-5-6-14(19(3)4)12(7-11)16(21)22/h5-7H,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyFQIKJMMBVPUPKT-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.74
Rot. Bonds4

About 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid

2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid (PubChem CID 91055694) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid
PubChem CID91055694
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid
SMILESCc1c(Cc2ccc(N(C)C)c(C(=O)O)c2)n[nH]c(=O)c1C
InChIInChI=1S/C16H19N3O3/c1-9-10(2)15(20)18-17-13(9)8-11-5-6-14(19(3)4)12(7-11)16(21)22/h5-7H,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyFQIKJMMBVPUPKT-UHFFFAOYSA-N
XLogP1.74
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 141196283
3-[[3-[4-[2-(dimethylamino)-3,3,3-trifluoropropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171928229
2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid
CID 68973192
3-[[3-[4-(1-aminocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973864
3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 24821031
3-[[4-fluoro-3-[4-[1-(methylamino)cyclopentanecarbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230328
3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925371
3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87478080
3-[[3-[4-(3,4-difluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925157

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid?
The IUPAC name of 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid (CID 91055694) is 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid is Cc1c(Cc2ccc(N(C)C)c(C(=O)O)c2)n[nH]c(=O)c1C.
What is the InChIKey of 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid?
The InChIKey is FQIKJMMBVPUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9-10(2)15(20)18-17-13(9)8-11-5-6-14(19(3)4)12(7-11)16(21)22/h5-7H,8H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid?
2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 91055694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).