2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide

C23H25N5O2S — CID 20919877

IUPAC2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCc4cccs4)nc(C)c3c2C)cc1
InChIInChI=1S/C23H25N5O2S/c1-14-7-9-18(10-8-14)27-16(3)20-15(2)25-28(23(30)21(20)26-27)17(4)22(29)24-12-11-19-6-5-13-31-19/h5-10,13,17H,11-12H2,1-4H3,(H,24,29)
InChIKeyAHHKYZOLGMQZAZ-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.49
Rot. Bonds6

About 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide

2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 20919877) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID20919877
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCc4cccs4)nc(C)c3c2C)cc1
InChIInChI=1S/C23H25N5O2S/c1-14-7-9-18(10-8-14)27-16(3)20-15(2)25-28(23(30)21(20)26-27)17(4)22(29)24-12-11-19-6-5-13-31-19/h5-10,13,17H,11-12H2,1-4H3,(H,24,29)
InChIKeyAHHKYZOLGMQZAZ-UHFFFAOYSA-N
XLogP3.49
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-(2-thienyl)pyrazole-4-carboxamide
CID 2329736
Pyrazole scaffold, 10b
CID 25218478
Pyrazole scaffold, 10d
CID 25218480
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-fluoro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191222
N-(4-{N-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-5-methyl-2-thiophenecarboxamide
CID 23097164
4-[3,4-Dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]-N-(2-phenylethyl)butanamide
CID 16022670
N-(3-methoxypropyl)-4-[5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzamide
CID 1741764
2-[[4-(3,5-Dimethylpyrazol-1-yl)benzoyl]amino]thiophene-3-carboxamide
CID 2118395

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide (CID 20919877) is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide is Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCc4cccs4)nc(C)c3c2C)cc1.
What is the InChIKey of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is AHHKYZOLGMQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-14-7-9-18(10-8-14)27-16(3)20-15(2)25-28(23(30)21(20)26-27)17(4)22(29)24-12-11-19-6-5-13-31-19/h5-10,13,17H,11-12H2,1-4H3,(H,24,29).
What are the key properties of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide?
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 435.55 g/mol, XLogP of 3.49, 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-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 20919877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).