[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C25H18N4O3 — CID 16503199

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIInChI=1S/C25H18N4O3/c26-16-18-8-7-11-20(14-18)27-24(30)17-32-25(31)23-15-22(19-9-3-1-4-10-19)28-29(23)21-12-5-2-6-13-21/h1-15H,17H2,(H,27,30)
InChIKeyNRRRSDVCJDZKAY-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.21
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 16503199) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID16503199
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIInChI=1S/C25H18N4O3/c26-16-18-8-7-11-20(14-18)27-24(30)17-32-25(31)23-15-22(19-9-3-1-4-10-19)28-29(23)21-12-5-2-6-13-21/h1-15H,17H2,(H,27,30)
InChIKeyNRRRSDVCJDZKAY-UHFFFAOYSA-N
XLogP4.21
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503209
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503198
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503741
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921393
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 4966178
[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55884950

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 16503199) is [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is NRRRSDVCJDZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c26-16-18-8-7-11-20(14-18)27-24(30)17-32-25(31)23-15-22(19-9-3-1-4-10-19)28-29(23)21-12-5-2-6-13-21/h1-15H,17H2,(H,27,30).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 16503199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).