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

C21H21N5O2S — CID 20919700

IUPAC2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H21N5O2S/c1-13-18-14(2)25(16-8-5-4-6-9-16)24-19(18)21(28)26(23-13)15(3)20(27)22-12-17-10-7-11-29-17/h4-11,15H,12H2,1-3H3,(H,22,27)
InChIKeyCTVIPPJXAMISFD-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.14
Rot. Bonds5

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

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 20919700) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID20919700
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H21N5O2S/c1-13-18-14(2)25(16-8-5-4-6-9-16)24-19(18)21(28)26(23-13)15(3)20(27)22-12-17-10-7-11-29-17/h4-11,15H,12H2,1-3H3,(H,22,27)
InChIKeyCTVIPPJXAMISFD-UHFFFAOYSA-N
XLogP3.14
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)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
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
2-[3,4-Dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]-N-[2-(thiophen-2-YL)ethyl]propanamide
CID 20919877
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)thiophene-2-carboxamide
CID 653560
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)thiophene-2-carboxamide
CID 658972
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylacetamide
CID 16022602
2-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)-N-{2-[4-(methylthio)phenyl]ethyl}propanamide
CID 16022780

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 20919700) is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide is Cc1nn(C(C)C(=O)NCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is CTVIPPJXAMISFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-18-14(2)25(16-8-5-4-6-9-16)24-19(18)21(28)26(23-13)15(3)20(27)22-12-17-10-7-11-29-17/h4-11,15H,12H2,1-3H3,(H,22,27).
What are the key properties of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide?
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 407.50 g/mol, XLogP of 3.14, 5 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-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 20919700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).