ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate

C17H24N6O2 — CID 100685718

IUPACethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate
SMILESC=Cn1cc(CN2CCC(n3ncc(C(=O)OCC)c3N)CC2)cn1
InChIInChI=1S/C17H24N6O2/c1-3-22-12-13(9-19-22)11-21-7-5-14(6-8-21)23-16(18)15(10-20-23)17(24)25-4-2/h3,9-10,12,14H,1,4-8,11,18H2,2H3
InChIKeyZTAWXWUSQGNEBS-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.78
Rot. Bonds6

About ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate (PubChem CID 100685718) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate
PubChem CID100685718
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Nameethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate
SMILESC=Cn1cc(CN2CCC(n3ncc(C(=O)OCC)c3N)CC2)cn1
InChIInChI=1S/C17H24N6O2/c1-3-22-12-13(9-19-22)11-21-7-5-14(6-8-21)23-16(18)15(10-20-23)17(24)25-4-2/h3,9-10,12,14H,1,4-8,11,18H2,2H3
InChIKeyZTAWXWUSQGNEBS-UHFFFAOYSA-N
XLogP1.78
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate (CID 100685718) is ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate is C=Cn1cc(CN2CCC(n3ncc(C(=O)OCC)c3N)CC2)cn1.
What is the InChIKey of ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is ZTAWXWUSQGNEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-3-22-12-13(9-19-22)11-21-7-5-14(6-8-21)23-16(18)15(10-20-23)17(24)25-4-2/h3,9-10,12,14H,1,4-8,11,18H2,2H3.
What are the key properties of ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 100685718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).