2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid

C14H22N2O3 — CID 117124394

IUPAC2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid
SMILESCC(C)(C)c1[nH]n(C2CCCC2)c(=O)c1CC(=O)O
InChIInChI=1S/C14H22N2O3/c1-14(2,3)12-10(8-11(17)18)13(19)16(15-12)9-6-4-5-7-9/h9,15H,4-8H2,1-3H3,(H,17,18)
InChIKeyIPEXBSSKWFLFCU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.22
Rot. Bonds3

About 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid

2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid (PubChem CID 117124394) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid
PubChem CID117124394
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid
SMILESCC(C)(C)c1[nH]n(C2CCCC2)c(=O)c1CC(=O)O
InChIInChI=1S/C14H22N2O3/c1-14(2,3)12-10(8-11(17)18)13(19)16(15-12)9-6-4-5-7-9/h9,15H,4-8H2,1-3H3,(H,17,18)
InChIKeyIPEXBSSKWFLFCU-UHFFFAOYSA-N
XLogP2.22
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid (CID 117124394) is 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid is CC(C)(C)c1[nH]n(C2CCCC2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The InChIKey is IPEXBSSKWFLFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2,3)12-10(8-11(17)18)13(19)16(15-12)9-6-4-5-7-9/h9,15H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid has a molecular weight of 266.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-cyclopentyl-3-oxo-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 117124394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).