3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid

C17H19Cl2N3O3 — CID 155302076

IUPAC3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(NCCC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H19Cl2N3O3/c1-9(2)12-5-11(21-22-17(12)25)6-13-14(18)7-10(8-15(13)19)20-4-3-16(23)24/h5,7-9,20H,3-4,6H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyZCPCNLQYYDMBIA-UHFFFAOYSA-N
MW384.26 g/mol
LogP3.68
Rot. Bonds7

About 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid

3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid (PubChem CID 155302076) has the molecular formula C17H19Cl2N3O3 and a molecular weight of 384.26 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid
PubChem CID155302076
Molecular FormulaC17H19Cl2N3O3
Molecular Weight384.26 g/mol
Exact Mass383.08
IUPAC Name3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(NCCC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H19Cl2N3O3/c1-9(2)12-5-11(21-22-17(12)25)6-13-14(18)7-10(8-15(13)19)20-4-3-16(23)24/h5,7-9,20H,3-4,6H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyZCPCNLQYYDMBIA-UHFFFAOYSA-N
XLogP3.68
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate
CID 59834440
3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid
CID 155296066
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981240
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
CID 121380434
butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 175697464
3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
CID 155296007
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate
CID 158870052
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 172942175
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 15981207
3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 161347637
3-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]methyl]-4H-1,2,4-oxadiazol-5-one
CID 146402661
3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid
CID 82443108

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid (CID 155302076) is 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid is CC(C)c1cc(Cc2c(Cl)cc(NCCC(=O)O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid?
The InChIKey is ZCPCNLQYYDMBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3/c1-9(2)12-5-11(21-22-17(12)25)6-13-14(18)7-10(8-15(13)19)20-4-3-16(23)24/h5,7-9,20H,3-4,6H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid?
3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid has a molecular weight of 384.26 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]propanoic acid is sourced from PubChem (CID 155302076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).