[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C24H17ClFN3O3 — CID 16503198

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C24H17ClFN3O3/c25-19-13-17(26)11-12-20(19)27-23(30)15-32-24(31)22-14-21(16-7-3-1-4-8-16)28-29(22)18-9-5-2-6-10-18/h1-14H,15H2,(H,27,30)
InChIKeyRNNHAXLEIVPNGD-UHFFFAOYSA-N
MW449.87 g/mol
LogP5.13
Rot. Bonds6

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 16503198) has the molecular formula C24H17ClFN3O3 and a molecular weight of 449.87 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID16503198
Molecular FormulaC24H17ClFN3O3
Molecular Weight449.87 g/mol
Exact Mass449.09
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C24H17ClFN3O3/c25-19-13-17(26)11-12-20(19)27-23(30)15-32-24(31)22-14-21(16-7-3-1-4-8-16)28-29(22)18-9-5-2-6-10-18/h1-14H,15H2,(H,27,30)
InChIKeyRNNHAXLEIVPNGD-UHFFFAOYSA-N
XLogP5.13
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 18274055
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503209
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2400676
[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199
[2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503828
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2391802
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165548

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 16503198) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is RNNHAXLEIVPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O3/c25-19-13-17(26)11-12-20(19)27-23(30)15-32-24(31)22-14-21(16-7-3-1-4-8-16)28-29(22)18-9-5-2-6-10-18/h1-14H,15H2,(H,27,30).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 449.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 16503198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).