3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid

C16H18FN3O4 — CID 119237029

IUPAC3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1)C(=O)O
InChIInChI=1S/C16H18FN3O4/c1-10(16(23)24)8-18-15(22)13-6-7-14(21)20(19-13)9-11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,18,22)(H,23,24)
InChIKeyIDRDQUJUYWDFAO-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.14
Rot. Bonds6

About 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid

3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 119237029) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID119237029
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1)C(=O)O
InChIInChI=1S/C16H18FN3O4/c1-10(16(23)24)8-18-15(22)13-6-7-14(21)20(19-13)9-11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,18,22)(H,23,24)
InChIKeyIDRDQUJUYWDFAO-UHFFFAOYSA-N
XLogP1.14
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]acetic acid
CID 119136384
1-[(4-fluorophenyl)methyl]-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 87025957
N-[2-(3,5-difluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60610295
1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55772635
1-[(4-fluorophenyl)methyl]-6-oxo-N-(2-propan-2-yloxyphenyl)-4,5-dihydropyridazine-3-carboxamide
CID 55777519
1-[(4-fluorophenyl)methyl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60611449
4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229584
N,1-bis[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55771101
N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55978031
1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51953298
N-(2-anilino-2-oxo-1-phenylethyl)-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55779299
N-[(3-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55783925

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid (CID 119237029) is 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid is CC(CNC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1)C(=O)O.
What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is IDRDQUJUYWDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-10(16(23)24)8-18-15(22)13-6-7-14(21)20(19-13)9-11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid?
3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).