3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide

C20H20FN7O — CID 53009112

IUPAC3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN7O/c1-12-17(8-11-20(29)22-16-6-4-15(21)5-7-16)13(2)27(25-12)19-10-9-18-24-23-14(3)28(18)26-19/h4-7,9-10H,8,11H2,1-3H3,(H,22,29)
InChIKeyDTTYIBWSGPSOSA-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.95
Rot. Bonds5

About 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 53009112) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide
PubChem CID53009112
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN7O/c1-12-17(8-11-20(29)22-16-6-4-15(21)5-7-16)13(2)27(25-12)19-10-9-18-24-23-14(3)28(18)26-19/h4-7,9-10H,8,11H2,1-3H3,(H,22,29)
InChIKeyDTTYIBWSGPSOSA-UHFFFAOYSA-N
XLogP2.95
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide (CID 53009112) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is DTTYIBWSGPSOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-12-17(8-11-20(29)22-16-6-4-15(21)5-7-16)13(2)27(25-12)19-10-9-18-24-23-14(3)28(18)26-19/h4-7,9-10H,8,11H2,1-3H3,(H,22,29).
What are the key properties of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide?
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 393.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 53009112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).