2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid

C16H19N3O2 — CID 116683944

IUPAC2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(Cc2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C16H19N3O2/c1-12(16(20)21)14-10-18(11-14)9-13-3-5-15(6-4-13)19-8-2-7-17-19/h2-8,12,14H,9-11H2,1H3,(H,20,21)
InChIKeyLVEOCPRZWHRGKR-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.02
Rot. Bonds5

About 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid

2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid (PubChem CID 116683944) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid
PubChem CID116683944
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(Cc2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C16H19N3O2/c1-12(16(20)21)14-10-18(11-14)9-13-3-5-15(6-4-13)19-8-2-7-17-19/h2-8,12,14H,9-11H2,1H3,(H,20,21)
InChIKeyLVEOCPRZWHRGKR-UHFFFAOYSA-N
XLogP2.02
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid (CID 116683944) is 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(Cc2ccc(-n3cccn3)cc2)C1.
What is the InChIKey of 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid?
The InChIKey is LVEOCPRZWHRGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(16(20)21)14-10-18(11-14)9-13-3-5-15(6-4-13)19-8-2-7-17-19/h2-8,12,14H,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid?
2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).