[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C21H18N4O3 — CID 27031201

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C21H18N4O3/c22-12-16-5-4-6-18(11-16)24-20(26)15-28-21(27)10-9-17-13-23-25(14-17)19-7-2-1-3-8-19/h1-8,11,13-14H,9-10,15H2,(H,24,26)
InChIKeyFUZIBYORMVMULW-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.86
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 27031201) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID27031201
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C21H18N4O3/c22-12-16-5-4-6-18(11-16)24-20(26)15-28-21(27)10-9-17-13-23-25(14-17)19-7-2-1-3-8-19/h1-8,11,13-14H,9-10,15H2,(H,24,26)
InChIKeyFUZIBYORMVMULW-UHFFFAOYSA-N
XLogP2.86
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031215
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27236570
[2-(cyclohexylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031247
3-(1-phenylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38033181
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 56508207
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46685666
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031347
3-(1-phenylpyrazol-4-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 55610931
[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 27031201) is [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is N#Cc1cccc(NC(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is FUZIBYORMVMULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c22-12-16-5-4-6-18(11-16)24-20(26)15-28-21(27)10-9-17-13-23-25(14-17)19-7-2-1-3-8-19/h1-8,11,13-14H,9-10,15H2,(H,24,26).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 374.40 g/mol, XLogP of 2.86, 7 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] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 27031201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).