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

C15H17N3O2 — CID 106935650

IUPACethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate
SMILESC=Cn1cc(CNc2ccc(C(=O)OCC)cc2)cn1
InChIInChI=1S/C15H17N3O2/c1-3-18-11-12(10-17-18)9-16-14-7-5-13(6-8-14)15(19)20-4-2/h3,5-8,10-11,16H,1,4,9H2,2H3
InChIKeyQKZCPJQHGNHHFX-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.77
Rot. Bonds6

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

ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate (PubChem CID 106935650) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate
PubChem CID106935650
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate
SMILESC=Cn1cc(CNc2ccc(C(=O)OCC)cc2)cn1
InChIInChI=1S/C15H17N3O2/c1-3-18-11-12(10-17-18)9-16-14-7-5-13(6-8-14)15(19)20-4-2/h3,5-8,10-11,16H,1,4,9H2,2H3
InChIKeyQKZCPJQHGNHHFX-UHFFFAOYSA-N
XLogP2.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569198
ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
CID 106704320
4-[(1-ethenylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 106935292
propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569201
ethyl 4-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397874
N-[3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylphenyl]acetamide
CID 106936305
N-[(1-ethenylpyrazol-4-yl)methyl]-2-ethoxyaniline
CID 106935198
N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline
CID 106936091
methyl 2-[(1-ethenylpyrazol-4-yl)methylamino]propanoate
CID 106936687
1-[5-[(1-ethenylpyrazol-4-yl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 106935907
3-[(1-ethenylpyrazol-4-yl)methylamino]-5-fluoro-4-methylbenzamide
CID 106936269
methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate
CID 106936086

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate (CID 106935650) is ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate is C=Cn1cc(CNc2ccc(C(=O)OCC)cc2)cn1.
What is the InChIKey of ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is QKZCPJQHGNHHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-18-11-12(10-17-18)9-16-14-7-5-13(6-8-14)15(19)20-4-2/h3,5-8,10-11,16H,1,4,9H2,2H3.
What are the key properties of ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate?
ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 271.32 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 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 106935650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).