ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate

C17H21N3O4 — CID 126497632

IUPACethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)cnn1-c1cc(C)ccc1N
InChIInChI=1S/C17H21N3O4/c1-4-23-16(21)9-14-12(17(22)24-5-2)10-19-20(14)15-8-11(3)6-7-13(15)18/h6-8,10H,4-5,9,18H2,1-3H3
InChIKeyXFGYOZKCIVMXCJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.05
Rot. Bonds6

About ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate

ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate (PubChem CID 126497632) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate
PubChem CID126497632
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)cnn1-c1cc(C)ccc1N
InChIInChI=1S/C17H21N3O4/c1-4-23-16(21)9-14-12(17(22)24-5-2)10-19-20(14)15-8-11(3)6-7-13(15)18/h6-8,10H,4-5,9,18H2,1-3H3
InChIKeyXFGYOZKCIVMXCJ-UHFFFAOYSA-N
XLogP2.05
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630100
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
CID 21289675
ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate
CID 11624526
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
CID 692270
diethyl 4-amino-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
CID 137278990
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
CID 3376847
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 2-(methoxymethyl)-4-methylbenzoate
CID 177243717
ethyl 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 63235023

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate (CID 126497632) is ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)cnn1-c1cc(C)ccc1N.
What is the InChIKey of ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate?
The InChIKey is XFGYOZKCIVMXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-23-16(21)9-14-12(17(22)24-5-2)10-19-20(14)15-8-11(3)6-7-13(15)18/h6-8,10H,4-5,9,18H2,1-3H3.
What are the key properties of ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate?
ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-5-methylphenyl)-5-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 126497632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).