tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate

C14H15Cl2N3O3 — CID 146345878

IUPACtert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(Oc2ccc(N)c(Cl)c2Cl)n1
InChIInChI=1S/C14H15Cl2N3O3/c1-14(2,3)22-13(20)19-7-6-10(18-19)21-9-5-4-8(17)11(15)12(9)16/h4-7H,17H2,1-3H3
InChIKeyUFHNOTMUGCLROM-UHFFFAOYSA-N
MW344.20 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate

tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate (PubChem CID 146345878) has the molecular formula C14H15Cl2N3O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate
PubChem CID146345878
Molecular FormulaC14H15Cl2N3O3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Nametert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(Oc2ccc(N)c(Cl)c2Cl)n1
InChIInChI=1S/C14H15Cl2N3O3/c1-14(2,3)22-13(20)19-7-6-10(18-19)21-9-5-4-8(17)11(15)12(9)16/h4-7H,17H2,1-3H3
InChIKeyUFHNOTMUGCLROM-UHFFFAOYSA-N
XLogP4.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dichloro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxyaniline
CID 67817650
Tert-butyl 3-(4-amino-2-chloro-5-fluorophenoxy)pyrazole-1-carboxylate
CID 146291970
Tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate
CID 146291998
3-(4-Amino-2-chloro-5-fluorophenoxy)pyrazole-1-carboxylic acid
CID 156361061
Tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate
CID 157046997
Tert-butyl 3-(2-chloro-3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate
CID 157047091
3-Chloro-2-fluoro-4-(1-methylpyrazol-3-yl)oxyaniline
CID 166538434
5-Chloro-2-fluoro-4-(1-methylpyrazol-3-yl)oxyaniline
CID 166539704
3-[2,3-Dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one
CID 146345867
3-(2,3-Dichloro-4-nitrophenoxy)-1-methylpyrazole
CID 146345869
2,3-Dichloro-4-(1-methylpyrazol-3-yl)oxyaniline
CID 146345870
3-(4-Amino-2,3-dichlorophenoxy)pyrazole-1-carboxylic acid
CID 146345872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate (CID 146345878) is tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(Oc2ccc(N)c(Cl)c2Cl)n1.
What is the InChIKey of tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate?
The InChIKey is UFHNOTMUGCLROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O3/c1-14(2,3)22-13(20)19-7-6-10(18-19)21-9-5-4-8(17)11(15)12(9)16/h4-7H,17H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate?
tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate has a molecular weight of 344.20 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate is sourced from PubChem (CID 146345878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).