(2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid

C9H12BrN3O3 — CID 174155211

IUPAC(2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid
SMILESCn1ncc(OC[C@H]2CCN2C(=O)O)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-12-8(10)7(4-11-12)16-5-6-2-3-13(6)9(14)15/h4,6H,2-3,5H2,1H3,(H,14,15)/t6-/m1/s1
InChIKeyPVFRWIDKCJBEGC-ZCFIWIBFSA-N
MW290.12 g/mol
LogP1.31
Rot. Bonds3

About (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid

(2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid (PubChem CID 174155211) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid
PubChem CID174155211
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name(2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid
SMILESCn1ncc(OC[C@H]2CCN2C(=O)O)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-12-8(10)7(4-11-12)16-5-6-2-3-13(6)9(14)15/h4,6H,2-3,5H2,1H3,(H,14,15)/t6-/m1/s1
InChIKeyPVFRWIDKCJBEGC-ZCFIWIBFSA-N
XLogP1.31
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid (CID 174155211) is (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid is Cn1ncc(OC[C@H]2CCN2C(=O)O)c1Br.
What is the InChIKey of (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid?
The InChIKey is PVFRWIDKCJBEGC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-12-8(10)7(4-11-12)16-5-6-2-3-13(6)9(14)15/h4,6H,2-3,5H2,1H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid?
(2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid has a molecular weight of 290.12 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-1-methylpyrazol-4-yl)oxymethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 174155211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).