1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid

C24H21N7O2 — CID 59320302

IUPAC1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCc1ccc2nnc(Cc3ccc4ncc(-c5cnn(C6(C(=O)O)CCC6)c5)cc4c3)n2n1
InChIInChI=1S/C24H21N7O2/c1-15-3-6-21-27-28-22(31(21)29-15)10-16-4-5-20-17(9-16)11-18(12-25-20)19-13-26-30(14-19)24(23(32)33)7-2-8-24/h3-6,9,11-14H,2,7-8,10H2,1H3,(H,32,33)
InChIKeyORUJERPACJBGKM-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.40
Rot. Bonds5

About 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid

1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 59320302) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID59320302
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCc1ccc2nnc(Cc3ccc4ncc(-c5cnn(C6(C(=O)O)CCC6)c5)cc4c3)n2n1
InChIInChI=1S/C24H21N7O2/c1-15-3-6-21-27-28-22(31(21)29-15)10-16-4-5-20-17(9-16)11-18(12-25-20)19-13-26-30(14-19)24(23(32)33)7-2-8-24/h3-6,9,11-14H,2,7-8,10H2,1H3,(H,32,33)
InChIKeyORUJERPACJBGKM-UHFFFAOYSA-N
XLogP3.40
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid (CID 59320302) is 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid is Cc1ccc2nnc(Cc3ccc4ncc(-c5cnn(C6(C(=O)O)CCC6)c5)cc4c3)n2n1.
What is the InChIKey of 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is ORUJERPACJBGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-15-3-6-21-27-28-22(31(21)29-15)10-16-4-5-20-17(9-16)11-18(12-25-20)19-13-26-30(14-19)24(23(32)33)7-2-8-24/h3-6,9,11-14H,2,7-8,10H2,1H3,(H,32,33).
What are the key properties of 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 439.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 59320302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).