3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid

C11H13F2N3O3 — CID 166290126

IUPAC3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccn[nH]1)C1CC(F)(F)C1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)4-6(5-11)8(3-9(17)18)15-10(19)7-1-2-14-16-7/h1-2,6,8H,3-5H2,(H,14,16)(H,15,19)(H,17,18)
InChIKeyYVVDCQCAOKHAOT-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.03
Rot. Bonds5

About 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid

3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid (PubChem CID 166290126) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid
PubChem CID166290126
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Name3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccn[nH]1)C1CC(F)(F)C1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)4-6(5-11)8(3-9(17)18)15-10(19)7-1-2-14-16-7/h1-2,6,8H,3-5H2,(H,14,16)(H,15,19)(H,17,18)
InChIKeyYVVDCQCAOKHAOT-UHFFFAOYSA-N
XLogP1.03
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid (CID 166290126) is 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid is O=C(O)CC(NC(=O)c1ccn[nH]1)C1CC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid?
The InChIKey is YVVDCQCAOKHAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c12-11(13)4-6(5-11)8(3-9(17)18)15-10(19)7-1-2-14-16-7/h1-2,6,8H,3-5H2,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid?
3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid has a molecular weight of 273.24 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-3-(1H-pyrazole-5-carbonylamino)propanoic acid is sourced from PubChem (CID 166290126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).