ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate

C13H15N3O2 — CID 103415274

IUPACethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate
SMILESCCOC(=O)c1cc(-n2cccn2)cc(C)c1N
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)11-8-10(7-9(2)12(11)14)16-6-4-5-15-16/h4-8H,3,14H2,1-2H3
InChIKeyTZPOALVBIUOOTP-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.94
Rot. Bonds3

About ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate

ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate (PubChem CID 103415274) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate
PubChem CID103415274
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate
SMILESCCOC(=O)c1cc(-n2cccn2)cc(C)c1N
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)11-8-10(7-9(2)12(11)14)16-6-4-5-15-16/h4-8H,3,14H2,1-2H3
InChIKeyTZPOALVBIUOOTP-UHFFFAOYSA-N
XLogP1.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.94
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

ethyl 2-[(2-aminoacetyl)amino]-4-pyrazol-1-ylbenzoate
CID 67747442
2-methyl-5-pyrazol-1-ylbenzamide
CID 68604626
ethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 61061847
N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
CID 157086437
ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane
CID 161430684
ethyl 3-pyrazol-1-ylpyridine-2-carboxylate
CID 141444753
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
CID 169362939
ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate
CID 126484801
ethyl (3S)-3-amino-3-(3-pyrazol-1-ylphenyl)propanoate
CID 140935403
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417
ethyl 3-amino-3-(3-pyrazol-1-ylphenyl)propanoate
CID 175563002
methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate
CID 114649973

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate?
The IUPAC name of ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate (CID 103415274) is ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate.
What is the SMILES notation for ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate?
The canonical SMILES for ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate is CCOC(=O)c1cc(-n2cccn2)cc(C)c1N.
What is the InChIKey of ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate?
The InChIKey is TZPOALVBIUOOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-13(17)11-8-10(7-9(2)12(11)14)16-6-4-5-15-16/h4-8H,3,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate?
ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate has a molecular weight of 245.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate is sourced from PubChem (CID 103415274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).