2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid

C16H25N3O3 — CID 119178177

IUPAC2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C)n(C(C)CC(=O)N2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C16H25N3O3/c1-11-8-12(2)19(17-11)13(3)9-15(20)18-6-4-14(5-7-18)10-16(21)22/h8,13-14H,4-7,9-10H2,1-3H3,(H,21,22)
InChIKeyBJUDWTHFMSSJRF-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.16
Rot. Bonds5

About 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid

2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid (PubChem CID 119178177) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid
PubChem CID119178177
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C)n(C(C)CC(=O)N2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C16H25N3O3/c1-11-8-12(2)19(17-11)13(3)9-15(20)18-6-4-14(5-7-18)10-16(21)22/h8,13-14H,4-7,9-10H2,1-3H3,(H,21,22)
InChIKeyBJUDWTHFMSSJRF-UHFFFAOYSA-N
XLogP2.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid (CID 119178177) is 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid is Cc1cc(C)n(C(C)CC(=O)N2CCC(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid?
The InChIKey is BJUDWTHFMSSJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-8-12(2)19(17-11)13(3)9-15(20)18-6-4-14(5-7-18)10-16(21)22/h8,13-14H,4-7,9-10H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).