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

C17H23N5O2 — CID 20855118

IUPAC3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C17H23N5O2/c1-12-14(6-9-17(23)24)13(2)22(20-12)16-8-7-15(18-19-16)21-10-4-3-5-11-21/h7-8H,3-6,9-11H2,1-2H3,(H,23,24)
InChIKeyIERQHNFAVPDAJB-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.29
Rot. Bonds5

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

3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid (PubChem CID 20855118) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
PubChem CID20855118
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C17H23N5O2/c1-12-14(6-9-17(23)24)13(2)22(20-12)16-8-7-15(18-19-16)21-10-4-3-5-11-21/h7-8H,3-6,9-11H2,1-2H3,(H,23,24)
InChIKeyIERQHNFAVPDAJB-UHFFFAOYSA-N
XLogP2.29
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate
CID 6625018
ethyl 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)-1H-pyrazol-4-yl]propanoate
CID 6625053
Ethyl 3-{3,5-dimethyl-1-[6-(piperidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanoate
CID 20855116
1-(6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazin-3-yl)piperidine-4-carboxylic acid
CID 56766268
Ethyl 3-{3,5-dimethyl-1-[6-(pyrrolidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanoate
CID 20855147
3-[3,5-Dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
CID 20855149
3-{3,5-dimethyl-1-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]-1H-pyrazol-4-yl}propanoic acid
CID 20855172
3-[1-[6-(Dimethylamino)pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 20855176
3-[1-[6-[Cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 20855178
3-[3,5-Dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 20946842
3-{3,5-Dimethyl-1-[6-(pyrrolidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}-1-(4-methylpiperidin-1-YL)propan-1-one
CID 20946857
3-{3,5-Dimethyl-1-[6-(pyrrolidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}-1-(4-methylpiperazin-1-YL)propan-1-one
CID 20946865

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid (CID 20855118) is 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid?
The InChIKey is IERQHNFAVPDAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12-14(6-9-17(23)24)13(2)22(20-12)16-8-7-15(18-19-16)21-10-4-3-5-11-21/h7-8H,3-6,9-11H2,1-2H3,(H,23,24).
What are the key properties of 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 20855118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).