N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide

C25H25N5O4 — CID 20919864

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide
SMILESCc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc5c(c4)OCO5)nc(C)c3c2C)cc1
InChIInChI=1S/C25H25N5O4/c1-14-5-8-19(9-6-14)29-16(3)22-15(2)27-30(25(32)23(22)28-29)17(4)24(31)26-12-18-7-10-20-21(11-18)34-13-33-20/h5-11,17H,12-13H2,1-4H3,(H,26,31)
InChIKeyFKCNXQOAOGCNCJ-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.11
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide (PubChem CID 20919864) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide
PubChem CID20919864
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide
SMILESCc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc5c(c4)OCO5)nc(C)c3c2C)cc1
InChIInChI=1S/C25H25N5O4/c1-14-5-8-19(9-6-14)29-16(3)22-15(2)27-30(25(32)23(22)28-29)17(4)24(31)26-12-18-7-10-20-21(11-18)34-13-33-20/h5-11,17H,12-13H2,1-4H3,(H,26,31)
InChIKeyFKCNXQOAOGCNCJ-UHFFFAOYSA-N
XLogP3.11
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide (CID 20919864) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide is Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc5c(c4)OCO5)nc(C)c3c2C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide?
The InChIKey is FKCNXQOAOGCNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-14-5-8-19(9-6-14)29-16(3)22-15(2)27-30(25(32)23(22)28-29)17(4)24(31)26-12-18-7-10-20-21(11-18)34-13-33-20/h5-11,17H,12-13H2,1-4H3,(H,26,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide has a molecular weight of 459.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanamide is sourced from PubChem (CID 20919864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).