oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate

C13H13N3O3 — CID 115669822

IUPACoxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESNc1ccc(-n2ccc(C(=O)OC3COC3)n2)cc1
InChIInChI=1S/C13H13N3O3/c14-9-1-3-10(4-2-9)16-6-5-12(15-16)13(17)19-11-7-18-8-11/h1-6,11H,7-8,14H2
InChIKeyZJZAIQWJVGCNRF-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.01
Rot. Bonds3

About oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate

oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate (PubChem CID 115669822) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate
PubChem CID115669822
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Nameoxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESNc1ccc(-n2ccc(C(=O)OC3COC3)n2)cc1
InChIInChI=1S/C13H13N3O3/c14-9-1-3-10(4-2-9)16-6-5-12(15-16)13(17)19-11-7-18-8-11/h1-6,11H,7-8,14H2
InChIKeyZJZAIQWJVGCNRF-UHFFFAOYSA-N
XLogP1.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 65365026
1-(4-aminophenyl)pyrazole-3-carboxamide
CID 25247604
cyclobutyl 1-(3-aminophenyl)pyrazole-3-carboxylate
CID 62383833
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315274
oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61309256
[1-(4-aminophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 43475319
(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315652
(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 62899699
[2-(ethylamino)-2-oxoethyl] 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61314891
cyclobutyl 1-(2-aminophenyl)pyrazole-3-carboxylate
CID 62383835
oxetan-3-yl 4-amino-2-hydroxybenzoate
CID 102606824
1-(4-aminophenyl)-N,N-bis(2-hydroxyethyl)pyrazole-3-carboxamide
CID 61115162

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate (CID 115669822) is oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate is Nc1ccc(-n2ccc(C(=O)OC3COC3)n2)cc1.
What is the InChIKey of oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is ZJZAIQWJVGCNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-9-1-3-10(4-2-9)16-6-5-12(15-16)13(17)19-11-7-18-8-11/h1-6,11H,7-8,14H2.
What are the key properties of oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate?
oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 115669822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).