3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid

C7H7BrN2O3 — CID 166511095

IUPAC3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2COC2)nc1Br
InChIInChI=1S/C7H7BrN2O3/c8-6-5(7(11)12)1-10(9-6)4-2-13-3-4/h1,4H,2-3H2,(H,11,12)
InChIKeyXFRXWSRUDDDUDQ-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.92
Rot. Bonds2

About 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid

3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid (PubChem CID 166511095) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid
PubChem CID166511095
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2COC2)nc1Br
InChIInChI=1S/C7H7BrN2O3/c8-6-5(7(11)12)1-10(9-6)4-2-13-3-4/h1,4H,2-3H2,(H,11,12)
InChIKeyXFRXWSRUDDDUDQ-UHFFFAOYSA-N
XLogP0.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-1-cyclohexylpyrazole-4-carboxylic acid
CID 61272209
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CID 170653145
3-(oxetan-3-yl)imidazole-4-carboxylic acid
CID 84731727
3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid
CID 141420781
3-methyl-1-[(3S)-piperidin-3-yl]pyrazole-4-carboxylic acid
CID 124510052
1-cyclopentyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carboxylic acid
CID 61264746
3-chloro-1-(oxetan-3-yl)pyrazol-4-amine
CID 165398729
2-[1-(oxetan-3-yl)pyrazol-4-yl]propanoic acid
CID 105449709
3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid
CID 61270272
methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate
CID 172593289
4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344331
3-cyclopropyloxy-4-nitro-1-(oxetan-3-yl)pyrazole
CID 166528210

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid (CID 166511095) is 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid is O=C(O)c1cn(C2COC2)nc1Br.
What is the InChIKey of 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is XFRXWSRUDDDUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c8-6-5(7(11)12)1-10(9-6)4-2-13-3-4/h1,4H,2-3H2,(H,11,12).
What are the key properties of 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid?
3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 247.05 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 166511095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).