ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate

C17H20N4O2 — CID 126672249

IUPACethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate
SMILESCCOC(=O)CN(CCC#N)c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C17H20N4O2/c1-2-23-17(22)14-20(11-6-10-18)16-9-12-21(19-16)13-15-7-4-3-5-8-15/h3-5,7-9,12H,2,6,11,13-14H2,1H3
InChIKeyGQBLXXYUXBBRRN-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.21
Rot. Bonds8

About ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate

ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate (PubChem CID 126672249) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate
PubChem CID126672249
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate
SMILESCCOC(=O)CN(CCC#N)c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C17H20N4O2/c1-2-23-17(22)14-20(11-6-10-18)16-9-12-21(19-16)13-15-7-4-3-5-8-15/h3-5,7-9,12H,2,6,11,13-14H2,1H3
InChIKeyGQBLXXYUXBBRRN-UHFFFAOYSA-N
XLogP2.21
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 78977806
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ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
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CID 14031656
N-carbamoyl-2-[N-(2-cyanoethyl)anilino]acetamide
CID 24692153
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ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate
CID 86589889
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
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CID 55125536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate?
The IUPAC name of ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate (CID 126672249) is ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate is CCOC(=O)CN(CCC#N)c1ccn(Cc2ccccc2)n1.
What is the InChIKey of ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate?
The InChIKey is GQBLXXYUXBBRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-23-17(22)14-20(11-6-10-18)16-9-12-21(19-16)13-15-7-4-3-5-8-15/h3-5,7-9,12H,2,6,11,13-14H2,1H3.
What are the key properties of ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate?
ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate has a molecular weight of 312.37 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate is sourced from PubChem (CID 126672249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).