[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C23H21FN4O3 — CID 2128795

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O3/c1-16-22(17(2)28(26-16)20-7-4-3-5-8-20)23(30)31-15-21(29)27(14-6-13-25)19-11-9-18(24)10-12-19/h3-5,7-12H,6,14-15H2,1-2H3
InChIKeyMSSHONJUALRGEU-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.73
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2128795) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2128795
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O3/c1-16-22(17(2)28(26-16)20-7-4-3-5-8-20)23(30)31-15-21(29)27(14-6-13-25)19-11-9-18(24)10-12-19/h3-5,7-12H,6,14-15H2,1-2H3
InChIKeyMSSHONJUALRGEU-UHFFFAOYSA-N
XLogP3.73
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2116369
[2-(N-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3940515
[2-(2-Fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783799
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16279506
[2-(4-Acetamidoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2551040
3,5-Dimethyl-1-phenyl-4-pyrazolecarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester
CID 2999180
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 16276957
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 25163623
(2-Amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2573452
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361
[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2108743

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2128795) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is MSSHONJUALRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-16-22(17(2)28(26-16)20-7-4-3-5-8-20)23(30)31-15-21(29)27(14-6-13-25)19-11-9-18(24)10-12-19/h3-5,7-12H,6,14-15H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2128795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).