2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C16H25N3O4 — CID 119069376

IUPAC2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCCCCOCC(=O)N1CCCC(c2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C16H25N3O4/c1-2-3-9-23-12-15(20)18-7-4-5-13(10-18)14-6-8-19(17-14)11-16(21)22/h6,8,13H,2-5,7,9-12H2,1H3,(H,21,22)
InChIKeyIWFAHQQGECQTFP-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.49
Rot. Bonds8

About 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 119069376) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID119069376
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCCCCOCC(=O)N1CCCC(c2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C16H25N3O4/c1-2-3-9-23-12-15(20)18-7-4-5-13(10-18)14-6-8-19(17-14)11-16(21)22/h6,8,13H,2-5,7,9-12H2,1H3,(H,21,22)
InChIKeyIWFAHQQGECQTFP-UHFFFAOYSA-N
XLogP1.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Morpholin-4-yl-2-(3-propan-2-ylpyrazol-1-yl)ethanone
CID 97243102
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-(2-methylpropyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 118166960
3,3,3-Trifluoro-2-hydroxy-2-methyl-1-[4-[1-(2-methylpropyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 118166965
(2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-methoxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 118166981
3,3,3-Trifluoro-2-hydroxy-1-[4-[2-(2-methoxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 118166983
2,2,2-trifluoroethyl 2-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169113702
2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
CID 169113755
2,2,2-Trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169113924
2,2,2-Trifluoroethyl 2-[2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114605
2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
CID 169114627
2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114773
2,2,2-Trifluoroethyl 2-[5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
CID 169114988

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 119069376) is 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is CCCCOCC(=O)N1CCCC(c2ccn(CC(=O)O)n2)C1.
What is the InChIKey of 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is IWFAHQQGECQTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-2-3-9-23-12-15(20)18-7-4-5-13(10-18)14-6-8-19(17-14)11-16(21)22/h6,8,13H,2-5,7,9-12H2,1H3,(H,21,22).
What are the key properties of 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-butoxyacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119069376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).