2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid

C15H13ClN4O3 — CID 53213836

IUPAC2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(=O)c2c(C)n(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C15H13ClN4O3/c1-8-14-13(15(23)19(17-8)7-12(21)22)9(2)20(18-14)11-5-3-10(16)4-6-11/h3-6H,7H2,1-2H3,(H,21,22)
InChIKeyAWGOZOGHTPBEMW-UHFFFAOYSA-N
MW332.75 g/mol
LogP1.94
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid

2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid (PubChem CID 53213836) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid
PubChem CID53213836
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Name2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(=O)c2c(C)n(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C15H13ClN4O3/c1-8-14-13(15(23)19(17-8)7-12(21)22)9(2)20(18-14)11-5-3-10(16)4-6-11/h3-6H,7H2,1-2H3,(H,21,22)
InChIKeyAWGOZOGHTPBEMW-UHFFFAOYSA-N
XLogP1.94
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46355251
2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide
CID 46350251
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95074941
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090783
2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 22575381
ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
CID 53090714
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090734
N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090788
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95074940
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 95074952
N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919907

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid (CID 53213836) is 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid is Cc1nn(CC(=O)O)c(=O)c2c(C)n(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid?
The InChIKey is AWGOZOGHTPBEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-8-14-13(15(23)19(17-8)7-12(21)22)9(2)20(18-14)11-5-3-10(16)4-6-11/h3-6H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid?
2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid has a molecular weight of 332.75 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid is sourced from PubChem (CID 53213836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).