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

C21H27N5O2 — CID 46279408

IUPAC3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide
SMILESCc1nn(CCC(=O)NCCC(C)C)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H27N5O2/c1-14(2)10-12-22-18(27)11-13-25-21(28)20-19(15(3)23-25)16(4)26(24-20)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H,22,27)
InChIKeyHLGAFAHVRBDREC-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.75
Rot. Bonds7

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

3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide (PubChem CID 46279408) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide
PubChem CID46279408
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide
SMILESCc1nn(CCC(=O)NCCC(C)C)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H27N5O2/c1-14(2)10-12-22-18(27)11-13-25-21(28)20-19(15(3)23-25)16(4)26(24-20)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H,22,27)
InChIKeyHLGAFAHVRBDREC-UHFFFAOYSA-N
XLogP2.75
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide (CID 46279408) is 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide is Cc1nn(CCC(=O)NCCC(C)C)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide?
The InChIKey is HLGAFAHVRBDREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14(2)10-12-22-18(27)11-13-25-21(28)20-19(15(3)23-25)16(4)26(24-20)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H,22,27).
What are the key properties of 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide?
3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide has a molecular weight of 381.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 46279408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).