2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate

C12H12ClN3O2 — CID 47487654

IUPAC2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCn2cccn2)ccc1Cl
InChIInChI=1S/C12H12ClN3O2/c13-10-3-2-9(8-11(10)14)12(17)18-7-6-16-5-1-4-15-16/h1-5,8H,6-7,14H2
InChIKeyXLSMAWSNUOCQTK-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.98
Rot. Bonds4

About 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate

2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate (PubChem CID 47487654) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate
PubChem CID47487654
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCn2cccn2)ccc1Cl
InChIInChI=1S/C12H12ClN3O2/c13-10-3-2-9(8-11(10)14)12(17)18-7-6-16-5-1-4-15-16/h1-5,8H,6-7,14H2
InChIKeyXLSMAWSNUOCQTK-UHFFFAOYSA-N
XLogP1.98
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.98
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

2-pyrazol-1-ylethyl 3-amino-4-ethoxybenzoate
CID 61494765
3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
CID 61493172
3-pyrazol-1-ylpropyl 4-tert-butylbenzoate
CID 86900951
5-hydroxypentyl 3-amino-4-chlorobenzoate
CID 55053199
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
CID 61490517
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
2-pyrazol-1-ylethyl 5-amino-2-methylpyridine-3-carboxylate
CID 54961483
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
CID 16578169
heptyl 3,4-dichlorobenzoate
CID 122397829

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate?
The IUPAC name of 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate (CID 47487654) is 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate?
The canonical SMILES for 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCCn2cccn2)ccc1Cl.
What is the InChIKey of 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate?
The InChIKey is XLSMAWSNUOCQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-10-3-2-9(8-11(10)14)12(17)18-7-6-16-5-1-4-15-16/h1-5,8H,6-7,14H2.
What are the key properties of 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate?
2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate has a molecular weight of 265.70 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 47487654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).