2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate

C13H14ClN3O2 — CID 103013522

IUPAC2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
SMILESCn1nccc1CCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-17-10(4-6-16-17)5-7-19-13(18)11-8-9(15)2-3-12(11)14/h2-4,6,8H,5,7,15H2,1H3
InChIKeyKNFFTYBSKOOKQC-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.06
Rot. Bonds4

About 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate

2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate (PubChem CID 103013522) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
PubChem CID103013522
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
SMILESCn1nccc1CCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-17-10(4-6-16-17)5-7-19-13(18)11-8-9(15)2-3-12(11)14/h2-4,6,8H,5,7,15H2,1H3
InChIKeyKNFFTYBSKOOKQC-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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-(2-methylpyrazol-3-yl)ethyl 5-amino-2-methoxybenzoate
CID 103013489
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-chlorobenzoate
CID 103013544
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
CID 103013618
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate
CID 103013686
methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
CID 106955136
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
2-(2-methylpyrazol-3-yl)ethyl 3-amino-2-ethoxybenzoate
CID 103013683
3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
CID 103020353
2-methylsulfanylethyl 5-amino-2-chlorobenzoate
CID 115898057
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
5-amino-2-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004068
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate?
The IUPAC name of 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate (CID 103013522) is 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate?
The canonical SMILES for 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate is Cn1nccc1CCOC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate?
The InChIKey is KNFFTYBSKOOKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-17-10(4-6-16-17)5-7-19-13(18)11-8-9(15)2-3-12(11)14/h2-4,6,8H,5,7,15H2,1H3.
What are the key properties of 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate?
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate has a molecular weight of 279.73 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate is sourced from PubChem (CID 103013522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).