[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate

C24H19FN2O2 — CID 7842037

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESC[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H19FN2O2/c1-17(18-12-14-20(25)15-13-18)29-24(28)22-16-27(21-10-6-3-7-11-21)26-23(22)19-8-4-2-5-9-19/h2-17H,1H3/t17-/m0/s1
InChIKeyDGJUSBAHWPUKDL-KRWDZBQOSA-N
MW386.43 g/mol
LogP5.60
Rot. Bonds5

About [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate

[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 7842037) has the molecular formula C24H19FN2O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID7842037
Molecular FormulaC24H19FN2O2
Molecular Weight386.43 g/mol
Exact Mass386.14
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESC[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H19FN2O2/c1-17(18-12-14-20(25)15-13-18)29-24(28)22-16-27(21-10-6-3-7-11-21)26-23(22)19-8-4-2-5-9-19/h2-17H,1H3/t17-/m0/s1
InChIKeyDGJUSBAHWPUKDL-KRWDZBQOSA-N
XLogP5.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820503
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7063562
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 16531009
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
[(2R)-1-oxo-1-phenylpropan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 2440747
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 8603128
[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820486
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580677
3-(4-fluorophenyl)-N',N'-dimethyl-1-phenylpyrazole-4-carbohydrazide
CID 9163796
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 7842037) is [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate is C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is DGJUSBAHWPUKDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H19FN2O2/c1-17(18-12-14-20(25)15-13-18)29-24(28)22-16-27(21-10-6-3-7-11-21)26-23(22)19-8-4-2-5-9-19/h2-17H,1H3/t17-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate?
[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 7842037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).