1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid

C14H16N2O3 — CID 117404697

IUPAC1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C1CCN(c2cccc(C3(C(=O)O)CCC3)c2)N1
InChIInChI=1S/C14H16N2O3/c17-12-5-8-16(15-12)11-4-1-3-10(9-11)14(13(18)19)6-2-7-14/h1,3-4,9H,2,5-8H2,(H,15,17)(H,18,19)
InChIKeyWOHFMQRXIZUBQP-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.43
Rot. Bonds3

About 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid

1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117404697) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117404697
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C1CCN(c2cccc(C3(C(=O)O)CCC3)c2)N1
InChIInChI=1S/C14H16N2O3/c17-12-5-8-16(15-12)11-4-1-3-10(9-11)14(13(18)19)6-2-7-14/h1,3-4,9H,2,5-8H2,(H,15,17)(H,18,19)
InChIKeyWOHFMQRXIZUBQP-UHFFFAOYSA-N
XLogP1.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid (CID 117404697) is 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid is O=C1CCN(c2cccc(C3(C(=O)O)CCC3)c2)N1.
What is the InChIKey of 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is WOHFMQRXIZUBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-12-5-8-16(15-12)11-4-1-3-10(9-11)14(13(18)19)6-2-7-14/h1,3-4,9H,2,5-8H2,(H,15,17)(H,18,19).
What are the key properties of 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid?
1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-oxopyrazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117404697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).