ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate

C13H15N3O2 — CID 81498202

IUPACethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccccc2N)c1
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)11-7-15-16(9-11)8-10-5-3-4-6-12(10)14/h3-7,9H,2,8,14H2,1H3
InChIKeyCZGAAOCXALNXIK-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.69
Rot. Bonds4

About ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate

ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 81498202) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
PubChem CID81498202
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccccc2N)c1
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)11-7-15-16(9-11)8-10-5-3-4-6-12(10)14/h3-7,9H,2,8,14H2,1H3
InChIKeyCZGAAOCXALNXIK-UHFFFAOYSA-N
XLogP1.69
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.69
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 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107347740
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 81497778
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate
CID 156826523
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxylate
CID 79969271
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107905461
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate
CID 166964953
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate (CID 81498202) is ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccccc2N)c1.
What is the InChIKey of ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is CZGAAOCXALNXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-18-13(17)11-7-15-16(9-11)8-10-5-3-4-6-12(10)14/h3-7,9H,2,8,14H2,1H3.
What are the key properties of ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81498202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).