2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid

C9H11F2N3O2 — CID 166086658

IUPAC2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid
SMILESNc1cc(C2CC(F)(F)C2)nn1CC(=O)O
InChIInChI=1S/C9H11F2N3O2/c10-9(11)2-5(3-9)6-1-7(12)14(13-6)4-8(15)16/h1,5H,2-4,12H2,(H,15,16)
InChIKeyWMKYGXYJEJVYIP-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.06
Rot. Bonds3

About 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid

2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid (PubChem CID 166086658) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid
PubChem CID166086658
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid
SMILESNc1cc(C2CC(F)(F)C2)nn1CC(=O)O
InChIInChI=1S/C9H11F2N3O2/c10-9(11)2-5(3-9)6-1-7(12)14(13-6)4-8(15)16/h1,5H,2-4,12H2,(H,15,16)
InChIKeyWMKYGXYJEJVYIP-UHFFFAOYSA-N
XLogP1.06
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid (CID 166086658) is 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid is Nc1cc(C2CC(F)(F)C2)nn1CC(=O)O.
What is the InChIKey of 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid?
The InChIKey is WMKYGXYJEJVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c10-9(11)2-5(3-9)6-1-7(12)14(13-6)4-8(15)16/h1,5H,2-4,12H2,(H,15,16).
What are the key properties of 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid?
2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid has a molecular weight of 231.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(3,3-difluorocyclobutyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 166086658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).