N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide

C25H26ClN5O2 — CID 20919907

IUPACN-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1
InChIInChI=1S/C25H26ClN5O2/c1-16-6-12-21(13-7-16)31-18(3)23-17(2)28-30(25(33)24(23)29-31)14-4-5-22(32)27-15-19-8-10-20(26)11-9-19/h6-13H,4-5,14-15H2,1-3H3,(H,27,32)
InChIKeyBXPITSRJPOZWMD-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.26
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide

N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide (PubChem CID 20919907) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
PubChem CID20919907
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1
InChIInChI=1S/C25H26ClN5O2/c1-16-6-12-21(13-7-16)31-18(3)23-17(2)28-30(25(33)24(23)29-31)14-4-5-22(32)27-15-19-8-10-20(26)11-9-19/h6-13H,4-5,14-15H2,1-3H3,(H,27,32)
InChIKeyBXPITSRJPOZWMD-UHFFFAOYSA-N
XLogP4.26
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919917
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 20919945
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(2-ethoxyphenyl)methyl]butanamide
CID 20919942
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
CID 71686549
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide
CID 20919931
N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919909
4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 118582687
7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide
CID 166628648
4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 118582754
4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)butanamide
CID 20919794
N-[2-(2-chlorophenyl)ethyl]-3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 24789957
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
CID 20919823

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide (CID 20919907) is N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The InChIKey is BXPITSRJPOZWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-16-6-12-21(13-7-16)31-18(3)23-17(2)28-30(25(33)24(23)29-31)14-4-5-22(32)27-15-19-8-10-20(26)11-9-19/h6-13H,4-5,14-15H2,1-3H3,(H,27,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide has a molecular weight of 463.97 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide is sourced from PubChem (CID 20919907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).