(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate

C13H13Cl2N3O2 — CID 107199246

IUPAC(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
SMILESCCn1cc(COC(=O)c2cc(N)cc(Cl)c2Cl)cn1
InChIInChI=1S/C13H13Cl2N3O2/c1-2-18-6-8(5-17-18)7-20-13(19)10-3-9(16)4-11(14)12(10)15/h3-6H,2,7,16H2,1H3
InChIKeyUEYFHDFLUXLZOR-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.15
Rot. Bonds4

About (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate

(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate (PubChem CID 107199246) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
PubChem CID107199246
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
SMILESCCn1cc(COC(=O)c2cc(N)cc(Cl)c2Cl)cn1
InChIInChI=1S/C13H13Cl2N3O2/c1-2-18-6-8(5-17-18)7-20-13(19)10-3-9(16)4-11(14)12(10)15/h3-6H,2,7,16H2,1H3
InChIKeyUEYFHDFLUXLZOR-UHFFFAOYSA-N
XLogP3.15
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate
CID 62127530
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate
CID 62127871
2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate
CID 103720457
(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873653
(1-ethylpyrazol-4-yl)methyl 5-aminopyridine-2-carboxylate
CID 81315729
(1-ethylpyrazol-4-yl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 62127870
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
5-amino-2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 107184699
1-[5-amino-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 116540975
5-amino-2,3-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 107184567
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate (CID 107199246) is (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate is CCn1cc(COC(=O)c2cc(N)cc(Cl)c2Cl)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is UEYFHDFLUXLZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-2-18-6-8(5-17-18)7-20-13(19)10-3-9(16)4-11(14)12(10)15/h3-6H,2,7,16H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate?
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 314.17 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107199246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).