3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C19H24N6O2 — CID 20855175

IUPAC3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc3nnc(C4CCCCC4)n3n2)c(C)c1CCC(=O)O
InChIInChI=1S/C19H24N6O2/c1-12-15(8-11-18(26)27)13(2)24(22-12)17-10-9-16-20-21-19(25(16)23-17)14-6-4-3-5-7-14/h9-10,14H,3-8,11H2,1-2H3,(H,26,27)
InChIKeyPGQZRYLZRLSNIQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.99
Rot. Bonds5

About 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 20855175) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID20855175
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc3nnc(C4CCCCC4)n3n2)c(C)c1CCC(=O)O
InChIInChI=1S/C19H24N6O2/c1-12-15(8-11-18(26)27)13(2)24(22-12)17-10-9-16-20-21-19(25(16)23-17)14-6-4-3-5-7-14/h9-10,14H,3-8,11H2,1-2H3,(H,26,27)
InChIKeyPGQZRYLZRLSNIQ-UHFFFAOYSA-N
XLogP2.99
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 20855175) is 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc3nnc(C4CCCCC4)n3n2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is PGQZRYLZRLSNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-12-15(8-11-18(26)27)13(2)24(22-12)17-10-9-16-20-21-19(25(16)23-17)14-6-4-3-5-7-14/h9-10,14H,3-8,11H2,1-2H3,(H,26,27).
What are the key properties of 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 368.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 20855175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).