3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid

C15H25N3O2 — CID 81046459

IUPAC3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
SMILESCc1cc(CN2CCCC(C(C)CC(=O)O)C2)n(C)n1
InChIInChI=1S/C15H25N3O2/c1-11(7-15(19)20)13-5-4-6-18(9-13)10-14-8-12(2)16-17(14)3/h8,11,13H,4-7,9-10H2,1-3H3,(H,19,20)
InChIKeyYMZXSJRGRZOTLL-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.05
Rot. Bonds5

About 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid

3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid (PubChem CID 81046459) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
PubChem CID81046459
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
SMILESCc1cc(CN2CCCC(C(C)CC(=O)O)C2)n(C)n1
InChIInChI=1S/C15H25N3O2/c1-11(7-15(19)20)13-5-4-6-18(9-13)10-14-8-12(2)16-17(14)3/h8,11,13H,4-7,9-10H2,1-3H3,(H,19,20)
InChIKeyYMZXSJRGRZOTLL-UHFFFAOYSA-N
XLogP2.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
CID 80679515
3-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046675
3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81048636
3-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]butanoic acid
CID 81046095
3-[1-[2-(diethylamino)ethyl]piperidin-3-yl]butanoic acid
CID 81047036
3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 114454980
3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046878
3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81046962
3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid
CID 107693829
3-(1-nonylpiperidin-3-yl)butanoic acid
CID 81047349
3-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-3-yl]butanoic acid
CID 81048225
(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79419332

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid (CID 81046459) is 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid is Cc1cc(CN2CCCC(C(C)CC(=O)O)C2)n(C)n1.
What is the InChIKey of 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid?
The InChIKey is YMZXSJRGRZOTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(7-15(19)20)13-5-4-6-18(9-13)10-14-8-12(2)16-17(14)3/h8,11,13H,4-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid?
3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).