[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C21H18ClFN2O3 — CID 8575824

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN2O3/c1-13-18(20(22)25(24-13)12-15-6-4-3-5-7-15)21(27)28-14(2)19(26)16-8-10-17(23)11-9-16/h3-11,14H,12H2,1-2H3/t14-/m0/s1
InChIKeyKZOFFJHYIHNGSQ-AWEZNQCLSA-N
MW400.84 g/mol
LogP4.46
Rot. Bonds6

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 8575824) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID8575824
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN2O3/c1-13-18(20(22)25(24-13)12-15-6-4-3-5-7-15)21(27)28-14(2)19(26)16-8-10-17(23)11-9-16/h3-11,14H,12H2,1-2H3/t14-/m0/s1
InChIKeyKZOFFJHYIHNGSQ-AWEZNQCLSA-N
XLogP4.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 8575824) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is KZOFFJHYIHNGSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-13-18(20(22)25(24-13)12-15-6-4-3-5-7-15)21(27)28-14(2)19(26)16-8-10-17(23)11-9-16/h3-11,14H,12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 400.84 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8575824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).