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

C27H32N8O3 — CID 139510349

IUPAC4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(CCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H32N8O3/c1-18-23(19(2)34(30-18)25-10-9-24-29-28-20(3)35(24)31-25)8-11-26(36)33-16-14-32(15-17-33)13-12-21-4-6-22(7-5-21)27(37)38/h4-7,9-10H,8,11-17H2,1-3H3,(H,37,38)
InChIKeyBGFKMJXPZGVUEO-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.25
Rot. Bonds8

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

4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid (PubChem CID 139510349) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid
PubChem CID139510349
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Name4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(CCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H32N8O3/c1-18-23(19(2)34(30-18)25-10-9-24-29-28-20(3)35(24)31-25)8-11-26(36)33-16-14-32(15-17-33)13-12-21-4-6-22(7-5-21)27(37)38/h4-7,9-10H,8,11-17H2,1-3H3,(H,37,38)
InChIKeyBGFKMJXPZGVUEO-UHFFFAOYSA-N
XLogP2.25
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid (CID 139510349) is 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(CCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid?
The InChIKey is BGFKMJXPZGVUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-18-23(19(2)34(30-18)25-10-9-24-29-28-20(3)35(24)31-25)8-11-26(36)33-16-14-32(15-17-33)13-12-21-4-6-22(7-5-21)27(37)38/h4-7,9-10H,8,11-17H2,1-3H3,(H,37,38).
What are the key properties of 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid?
4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid has a molecular weight of 516.61 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 139510349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).