2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide

C22H23N5O3 — CID 20919855

IUPAC2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide
SMILESCc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccco4)nc(C)c3c2C)cc1
InChIInChI=1S/C22H23N5O3/c1-14-6-8-17(9-7-14)27-16(3)20-15(2)24-26(22(29)21(20)25-27)13-19(28)23-11-10-18-5-4-12-30-18/h4-9,12H,10-11,13H2,1-3H3,(H,23,28)
InChIKeyCSCNMSGTLLHXFK-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.46
Rot. Bonds6

About 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide

2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide (PubChem CID 20919855) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide
PubChem CID20919855
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide
SMILESCc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccco4)nc(C)c3c2C)cc1
InChIInChI=1S/C22H23N5O3/c1-14-6-8-17(9-7-14)27-16(3)20-15(2)24-26(22(29)21(20)25-27)13-19(28)23-11-10-18-5-4-12-30-18/h4-9,12H,10-11,13H2,1-3H3,(H,23,28)
InChIKeyCSCNMSGTLLHXFK-UHFFFAOYSA-N
XLogP2.46
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazole scaffold, 1b
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N-(4-{N-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-methyl-3-furamide
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4-[3,4-Dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]-N-[(4-methoxyphenyl)methyl]butanamide
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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-(furan-2-yl)ethyl]acetamide?
The IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide (CID 20919855) is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide is Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccco4)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-(furan-2-yl)ethyl]acetamide?
The InChIKey is CSCNMSGTLLHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-14-6-8-17(9-7-14)27-16(3)20-15(2)24-26(22(29)21(20)25-27)13-19(28)23-11-10-18-5-4-12-30-18/h4-9,12H,10-11,13H2,1-3H3,(H,23,28).
What are the key properties of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide?
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.46, 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-(furan-2-yl)ethyl]acetamide is sourced from PubChem (CID 20919855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).