N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide

C25H26ClN5O2 — CID 16847370

IUPACN-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
SMILESCc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)NCc4ccccc4Cl)c(=O)c32)cc1C
InChIInChI=1S/C25H26ClN5O2/c1-15(2)23-20-13-28-31(19-10-9-16(3)17(4)11-19)24(20)25(33)30(29-23)14-22(32)27-12-18-7-5-6-8-21(18)26/h5-11,13,15H,12,14H2,1-4H3,(H,27,32)
InChIKeyOVQDBXRWYSTTLK-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.29
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide (PubChem CID 16847370) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
PubChem CID16847370
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
SMILESCc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)NCc4ccccc4Cl)c(=O)c32)cc1C
InChIInChI=1S/C25H26ClN5O2/c1-15(2)23-20-13-28-31(19-10-9-16(3)17(4)11-19)24(20)25(33)30(29-23)14-22(32)27-12-18-7-5-6-8-21(18)26/h5-11,13,15H,12,14H2,1-4H3,(H,27,32)
InChIKeyOVQDBXRWYSTTLK-UHFFFAOYSA-N
XLogP4.29
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
CID 16847355
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide
CID 16847282
N-[(2-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846489
N-cyclopentyl-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847318
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(3-fluorophenyl)acetamide
CID 16847293
benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16847348
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
CID 16846801
N-(3,4-dichlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846906
2-[4-cyclopropyl-1-(3,4-dimethylphenyl)-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide
CID 30607742
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
CID 16846892
methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate
CID 16847342
N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847133

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide (CID 16847370) is N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide is Cc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)NCc4ccccc4Cl)c(=O)c32)cc1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide?
The InChIKey is OVQDBXRWYSTTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-15(2)23-20-13-28-31(19-10-9-16(3)17(4)11-19)24(20)25(33)30(29-23)14-22(32)27-12-18-7-5-6-8-21(18)26/h5-11,13,15H,12,14H2,1-4H3,(H,27,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide has a molecular weight of 463.97 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide is sourced from PubChem (CID 16847370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).