(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate

C13H14ClN3O2 — CID 62127530

IUPAC(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate
SMILESCCn1cc(COC(=O)c2cc(N)ccc2Cl)cn1
InChIInChI=1S/C13H14ClN3O2/c1-2-17-7-9(6-16-17)8-19-13(18)11-5-10(15)3-4-12(11)14/h3-7H,2,8,15H2,1H3
InChIKeyQSJWEUAGOLGTQH-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.50
Rot. Bonds4

About (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate

(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate (PubChem CID 62127530) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate
PubChem CID62127530
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate
SMILESCCn1cc(COC(=O)c2cc(N)ccc2Cl)cn1
InChIInChI=1S/C13H14ClN3O2/c1-2-17-7-9(6-16-17)8-19-13(18)11-5-10(15)3-4-12(11)14/h3-7H,2,8,15H2,1H3
InChIKeyQSJWEUAGOLGTQH-UHFFFAOYSA-N
XLogP2.50
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.50
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-2,3-dichlorobenzoate
CID 107199246
(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate
CID 62127871
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
(1-ethylpyrazol-4-yl)methyl 5-aminopyridine-2-carboxylate
CID 81315729
1-[5-amino-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 116540975
(1-ethylpyrazol-4-yl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 62127870
(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate
CID 107052105
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
CID 62548299
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate?
The IUPAC name of (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate (CID 62127530) is (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate?
The canonical SMILES for (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate is CCn1cc(COC(=O)c2cc(N)ccc2Cl)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate?
The InChIKey is QSJWEUAGOLGTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-17-7-9(6-16-17)8-19-13(18)11-5-10(15)3-4-12(11)14/h3-7H,2,8,15H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate?
(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate has a molecular weight of 279.73 g/mol, XLogP of 2.50, 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-chlorobenzoate is sourced from PubChem (CID 62127530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).