3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid

C22H26N6O2 — CID 20855172

IUPAC3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(N3CCN(c4ccccc4)CC3)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C22H26N6O2/c1-16-19(8-11-22(29)30)17(2)28(25-16)21-10-9-20(23-24-21)27-14-12-26(13-15-27)18-6-4-3-5-7-18/h3-7,9-10H,8,11-15H2,1-2H3,(H,29,30)
InChIKeyOHLDWDWDZHYTRX-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.62
Rot. Bonds6

About 3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid

3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid (PubChem CID 20855172) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid
PubChem CID20855172
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(N3CCN(c4ccccc4)CC3)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C22H26N6O2/c1-16-19(8-11-22(29)30)17(2)28(25-16)21-10-9-20(23-24-21)27-14-12-26(13-15-27)18-6-4-3-5-7-18/h3-7,9-10H,8,11-15H2,1-2H3,(H,29,30)
InChIKeyOHLDWDWDZHYTRX-UHFFFAOYSA-N
XLogP2.62
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.62
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-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid (CID 20855172) is 3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(N3CCN(c4ccccc4)CC3)nn2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid?
The InChIKey is OHLDWDWDZHYTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-19(8-11-22(29)30)17(2)28(25-16)21-10-9-20(23-24-21)27-14-12-26(13-15-27)18-6-4-3-5-7-18/h3-7,9-10H,8,11-15H2,1-2H3,(H,29,30).
What are the key properties of 3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid has a molecular weight of 406.49 g/mol, XLogP of 2.62, 6 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-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 20855172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).