ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate

C28H25N3O3 — CID 175238109

IUPACethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1/C=C/c1ccccc1
InChIInChI=1S/C28H25N3O3/c1-2-34-25(32)20-29-28(33)26-24(19-18-21-12-6-3-7-13-21)31(23-16-10-5-11-17-23)30-27(26)22-14-8-4-9-15-22/h3-19H,2,20H2,1H3,(H,29,33)/b19-18+
InChIKeyONDBJOZHFUGWQV-VHEBQXMUSA-N
MW451.53 g/mol
LogP5.00
Rot. Bonds8

About ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate

ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate (PubChem CID 175238109) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate
PubChem CID175238109
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Nameethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1/C=C/c1ccccc1
InChIInChI=1S/C28H25N3O3/c1-2-34-25(32)20-29-28(33)26-24(19-18-21-12-6-3-7-13-21)31(23-16-10-5-11-17-23)30-27(26)22-14-8-4-9-15-22/h3-19H,2,20H2,1H3,(H,29,33)/b19-18+
InChIKeyONDBJOZHFUGWQV-VHEBQXMUSA-N
XLogP5.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate (CID 175238109) is ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1/C=C/c1ccccc1.
What is the InChIKey of ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate?
The InChIKey is ONDBJOZHFUGWQV-VHEBQXMUSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-2-34-25(32)20-29-28(33)26-24(19-18-21-12-6-3-7-13-21)31(23-16-10-5-11-17-23)30-27(26)22-14-8-4-9-15-22/h3-19H,2,20H2,1H3,(H,29,33)/b19-18+.
What are the key properties of ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate?
ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate has a molecular weight of 451.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1,3-diphenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 175238109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).