2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid

C12H13N3O3 — CID 18532928

IUPAC2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid
SMILESO=C(O)NCCOc1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H13N3O3/c16-12(17)13-7-9-18-11-4-2-10(3-5-11)15-8-1-6-14-15/h1-6,8,13H,7,9H2,(H,16,17)
InChIKeyLSSZNXSJKWRJJF-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.52
Rot. Bonds5

About 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid

2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid (PubChem CID 18532928) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid.

Molecular Properties

Compound Name2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid
PubChem CID18532928
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid
SMILESO=C(O)NCCOc1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H13N3O3/c16-12(17)13-7-9-18-11-4-2-10(3-5-11)15-8-1-6-14-15/h1-6,8,13H,7,9H2,(H,16,17)
InChIKeyLSSZNXSJKWRJJF-UHFFFAOYSA-N
XLogP1.52
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-phenoxy-N-(4-pyrazol-1-ylphenyl)butanamide
CID 31907161
1-[2-(4-chlorophenoxy)ethyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 55746582
N-[4-(2-hydroxyethoxy)phenyl]-4-pyrazol-1-ylbenzamide
CID 111116155
1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111005324
1-(4-hexoxyphenyl)pyrazole
CID 67650161
2-(4-fluorophenoxy)-N-(4-pyrazol-1-ylphenyl)acetamide
CID 38416896
2-(4-carbamoylphenoxy)ethylcarbamic acid
CID 18523671
2-(4-acetylphenoxy)ethylcarbamic acid
CID 69331429
N-[2-(4-methylphenoxy)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 38449360
[4-[(4-pyrazol-1-ylphenoxy)methyl]phenyl]methanol
CID 110006014
(2R)-3-(4-pyrazol-1-ylphenoxy)propane-1,2-diol
CID 171439964
3-(4-aminophenoxy)propylcarbamic acid
CID 22640978

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid?
The IUPAC name of 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid (CID 18532928) is 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid.
What is the SMILES notation for 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid?
The canonical SMILES for 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid is O=C(O)NCCOc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid?
The InChIKey is LSSZNXSJKWRJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12(17)13-7-9-18-11-4-2-10(3-5-11)15-8-1-6-14-15/h1-6,8,13H,7,9H2,(H,16,17).
What are the key properties of 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid?
2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid has a molecular weight of 247.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid is sourced from PubChem (CID 18532928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).