ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate

C16H21N3O2 — CID 116630673

IUPACethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNc1ccccc1CC
InChIInChI=1S/C16H21N3O2/c1-4-12-8-6-7-9-14(12)17-11-15-13(10-18-19(15)3)16(20)21-5-2/h6-10,17H,4-5,11H2,1-3H3
InChIKeySPCKDKRXFNGBFV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.77
Rot. Bonds6

About ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116630673) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116630673
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNc1ccccc1CC
InChIInChI=1S/C16H21N3O2/c1-4-12-8-6-7-9-14(12)17-11-15-13(10-18-19(15)3)16(20)21-5-2/h6-10,17H,4-5,11H2,1-3H3
InChIKeySPCKDKRXFNGBFV-UHFFFAOYSA-N
XLogP2.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 5-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 102805260
ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 107635748
5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630565
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631343
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
ethyl 1-methyl-5-[[(2-methylcyclopropyl)amino]methyl]pyrazole-4-carboxylate
CID 116631108
ethyl 2-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43663374
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate (CID 116630673) is ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNc1ccccc1CC.
What is the InChIKey of ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is SPCKDKRXFNGBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-12-8-6-7-9-14(12)17-11-15-13(10-18-19(15)3)16(20)21-5-2/h6-10,17H,4-5,11H2,1-3H3.
What are the key properties of ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116630673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).