3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid

C14H16N6O2 — CID 6625127

IUPAC3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)O
InChIInChI=1S/C14H16N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12-16-15-10(3)20(12)18-13/h5-6H,4,7H2,1-3H3,(H,21,22)
InChIKeyHSVLTTYTDPKFPA-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.25
Rot. Bonds4

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

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid (PubChem CID 6625127) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 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]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid
PubChem CID6625127
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)O
InChIInChI=1S/C14H16N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12-16-15-10(3)20(12)18-13/h5-6H,4,7H2,1-3H3,(H,21,22)
InChIKeyHSVLTTYTDPKFPA-UHFFFAOYSA-N
XLogP1.25
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.25
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]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid (CID 6625127) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid.
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]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)O.
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]propanoic acid?
The InChIKey is HSVLTTYTDPKFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12-16-15-10(3)20(12)18-13/h5-6H,4,7H2,1-3H3,(H,21,22).
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]propanoic acid?
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid has a molecular weight of 300.32 g/mol, XLogP of 1.25, 4 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]propanoic acid is sourced from PubChem (CID 6625127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).