ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate

C15H19N3O2 — CID 103569198

IUPACethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cnn(CC)c2)cc1
InChIInChI=1S/C15H19N3O2/c1-3-18-11-12(10-17-18)9-16-14-7-5-13(6-8-14)15(19)20-4-2/h5-8,10-11,16H,3-4,9H2,1-2H3
InChIKeyKLAPOLGIWPHJQI-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate

ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate (PubChem CID 103569198) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
PubChem CID103569198
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cnn(CC)c2)cc1
InChIInChI=1S/C15H19N3O2/c1-3-18-11-12(10-17-18)9-16-14-7-5-13(6-8-14)15(19)20-4-2/h5-8,10-11,16H,3-4,9H2,1-2H3
InChIKeyKLAPOLGIWPHJQI-UHFFFAOYSA-N
XLogP2.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569201
ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
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ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate
CID 106935650
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
ethyl 4-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397874
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
N-[(1-ethylpyrazol-4-yl)methyl]-4-propylaniline
CID 62127247
ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
CID 4518279
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126887
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272
N-[(1-ethylpyrazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 62128287
(1-ethylpyrazol-4-yl)methylurea
CID 131065199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate (CID 103569198) is ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cnn(CC)c2)cc1.
What is the InChIKey of ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is KLAPOLGIWPHJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-18-11-12(10-17-18)9-16-14-7-5-13(6-8-14)15(19)20-4-2/h5-8,10-11,16H,3-4,9H2,1-2H3.
What are the key properties of ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate?
ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 273.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 103569198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).