4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide

C27H31N5O2 — CID 20919929

IUPAC4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC(C)c4ccccc4)nc(C)c3c2C)cc1
InChIInChI=1S/C27H31N5O2/c1-18-12-14-23(15-13-18)32-21(4)25-20(3)29-31(27(34)26(25)30-32)16-8-11-24(33)28-17-19(2)22-9-6-5-7-10-22/h5-7,9-10,12-15,19H,8,11,16-17H2,1-4H3,(H,28,33)
InChIKeyHZNKNJCWLQLQMJ-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.21
Rot. Bonds8

About 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide (PubChem CID 20919929) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide.

Molecular Properties

Compound Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide
PubChem CID20919929
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC(C)c4ccccc4)nc(C)c3c2C)cc1
InChIInChI=1S/C27H31N5O2/c1-18-12-14-23(15-13-18)32-21(4)25-20(3)29-31(27(34)26(25)30-32)16-8-11-24(33)28-17-19(2)22-9-6-5-7-10-22/h5-7,9-10,12-15,19H,8,11,16-17H2,1-4H3,(H,28,33)
InChIKeyHZNKNJCWLQLQMJ-UHFFFAOYSA-N
XLogP4.21
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide?
The IUPAC name of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide (CID 20919929) is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide.
What is the SMILES notation for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide?
The canonical SMILES for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC(C)c4ccccc4)nc(C)c3c2C)cc1.
What is the InChIKey of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide?
The InChIKey is HZNKNJCWLQLQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-12-14-23(15-13-18)32-21(4)25-20(3)29-31(27(34)26(25)30-32)16-8-11-24(33)28-17-19(2)22-9-6-5-7-10-22/h5-7,9-10,12-15,19H,8,11,16-17H2,1-4H3,(H,28,33).
What are the key properties of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide?
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide has a molecular weight of 457.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2-phenylpropyl)butanamide is sourced from PubChem (CID 20919929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).