tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate

C16H18Cl2N4O3 — CID 146364618

IUPACtert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate
SMILESC/C(N)=N\c1ccc(Oc2ccn(C(=O)OC(C)(C)C)n2)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N4O3/c1-9(19)20-10-5-6-11(14(18)13(10)17)24-12-7-8-22(21-12)15(23)25-16(2,3)4/h5-8H,1-4H3,(H2,19,20)
InChIKeyOEUNOBGXSANVJT-UHFFFAOYSA-N
MW385.25 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate

tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate (PubChem CID 146364618) has the molecular formula C16H18Cl2N4O3 and a molecular weight of 385.25 g/mol. Its IUPAC name is tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate
PubChem CID146364618
Molecular FormulaC16H18Cl2N4O3
Molecular Weight385.25 g/mol
Exact Mass384.08
IUPAC Nametert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate
SMILESC/C(N)=N\c1ccc(Oc2ccn(C(=O)OC(C)(C)C)n2)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N4O3/c1-9(19)20-10-5-6-11(14(18)13(10)17)24-12-7-8-22(21-12)15(23)25-16(2,3)4/h5-8H,1-4H3,(H2,19,20)
InChIKeyOEUNOBGXSANVJT-UHFFFAOYSA-N
XLogP4.77
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-(4-amino-2-chloro-5-fluorophenoxy)pyrazole-1-carboxylate
CID 146291970
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
3-[2,3-Dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 175952989
N'-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]ethanimidamide
CID 146345866
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
Tert-butyl 3-(4-amino-2,3-dichlorophenoxy)pyrazole-1-carboxylate
CID 146345878
3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one
CID 146345885
N'-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]ethanimidamide
CID 146345886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate (CID 146364618) is tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate is C/C(N)=N\c1ccc(Oc2ccn(C(=O)OC(C)(C)C)n2)c(Cl)c1Cl.
What is the InChIKey of tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate?
The InChIKey is OEUNOBGXSANVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3/c1-9(19)20-10-5-6-11(14(18)13(10)17)24-12-7-8-22(21-12)15(23)25-16(2,3)4/h5-8H,1-4H3,(H2,19,20).
What are the key properties of tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate?
tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate has a molecular weight of 385.25 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1-aminoethylideneamino)-2,3-dichlorophenoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 146364618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).