2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide

C24H25N5O2S — CID 20919731

IUPAC2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C24H25N5O2S/c1-15-21-16(2)28(19-8-6-5-7-9-19)27-22(21)24(31)29(26-15)17(3)23(30)25-14-18-10-12-20(32-4)13-11-18/h5-13,17H,14H2,1-4H3,(H,25,30)
InChIKeyZKOKODCTDDNPCI-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.80
Rot. Bonds6

About 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide (PubChem CID 20919731) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide
PubChem CID20919731
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C24H25N5O2S/c1-15-21-16(2)28(19-8-6-5-7-9-19)27-22(21)24(31)29(26-15)17(3)23(30)25-14-18-10-12-20(32-4)13-11-18/h5-13,17H,14H2,1-4H3,(H,25,30)
InChIKeyZKOKODCTDDNPCI-UHFFFAOYSA-N
XLogP3.80
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide with MolForge

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Related Compounds

Pyrazole scaffold, 7d
CID 24893962
Pyrazole scaffold, 7b
CID 25218474
Pyrazole scaffold, 7c
CID 25218475
(S)-1-(5-((2-aminopropanamido)methyl)thiophen-2-yl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25218479
DPC 423 derivative, 4
CID 23648140
1-[3-(aminomethyl)phenyl]-N-[4-(2-methanesulfonylphenyl)cyclohexyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648141
DPC 423 derivative, 7
CID 23648142
DPC 423 derivative, 8
CID 23648143
1-(3-{[(2S)-2-aminopropanamido]methyl}phenyl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 24962989
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
Pyrazole scaffold, 10b
CID 25218478
3-cyclopropyl-N-[2-(2-ethylanilino)-2-oxoethyl]-1-phenylpyrazole-5-carboxamide
CID 9205925

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide (CID 20919731) is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide is CSc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1.
What is the InChIKey of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The InChIKey is ZKOKODCTDDNPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15-21-16(2)28(19-8-6-5-7-9-19)27-22(21)24(31)29(26-15)17(3)23(30)25-14-18-10-12-20(32-4)13-11-18/h5-13,17H,14H2,1-4H3,(H,25,30).
What are the key properties of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide?
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide has a molecular weight of 447.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide is sourced from PubChem (CID 20919731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).