2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid

C18H23N3O4 — CID 119204697

IUPAC2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1
InChIInChI=1S/C18H23N3O4/c1-4-9-20(11-17(23)24)18(25)14-7-8-16(22)21(19-14)15-10-12(2)5-6-13(15)3/h5-6,10H,4,7-9,11H2,1-3H3,(H,23,24)
InChIKeyTULJFGCPYFPMPZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.11
Rot. Bonds6

About 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid

2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid (PubChem CID 119204697) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid
PubChem CID119204697
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1
InChIInChI=1S/C18H23N3O4/c1-4-9-20(11-17(23)24)18(25)14-7-8-16(22)21(19-14)15-10-12(2)5-6-13(15)3/h5-6,10H,4,7-9,11H2,1-3H3,(H,23,24)
InChIKeyTULJFGCPYFPMPZ-UHFFFAOYSA-N
XLogP2.11
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119188801
1-(2,5-dimethylphenyl)-N-[2-(2-methylanilino)-2-oxoethyl]-6-oxo-N-propyl-4,5-dihydropyridazine-3-carboxamide
CID 24980012
2-[(6-oxo-1-phenyl-4,5-dihydropyridazine-3-carbonyl)-propylamino]acetic acid
CID 119204717
1-(2,5-dimethylphenyl)-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4,5-dihydropyridazine-3-carboxamide
CID 112790033
1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51072519
N-[(1S)-1-cyclopropylethyl]-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 97005499
2-cyano-3-[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazin-3-yl]-3-oxo-N-propylpropanamide
CID 60501082
N-[2-(cyclopropanecarbonylamino)ethyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51153065
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 41052013
1-(2,5-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78856979
N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 97097856
1-(2,5-dimethylphenyl)-N-[2-(2-methylpropoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60532904

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid?
The IUPAC name of 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid (CID 119204697) is 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1.
What is the InChIKey of 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid?
The InChIKey is TULJFGCPYFPMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-9-20(11-17(23)24)18(25)14-7-8-16(22)21(19-14)15-10-12(2)5-6-13(15)3/h5-6,10H,4,7-9,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid?
2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid is sourced from PubChem (CID 119204697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).