[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C21H19ClFN3O3 — CID 7913554

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClFN3O3/c1-12-19(13(2)26(25-12)16-7-5-4-6-8-16)21(28)29-14(3)20(27)24-18-10-9-15(23)11-17(18)22/h4-11,14H,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyLFPLKOCXVNIBCP-AWEZNQCLSA-N
MW415.85 g/mol
LogP4.47
Rot. Bonds5

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 7913554) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID7913554
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClFN3O3/c1-12-19(13(2)26(25-12)16-7-5-4-6-8-16)21(28)29-14(3)20(27)24-18-10-9-15(23)11-17(18)22/h4-11,14H,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyLFPLKOCXVNIBCP-AWEZNQCLSA-N
XLogP4.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881800
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882004
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417737
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417736
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881923
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8880607
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557154
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507465
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575406
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519606

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 7913554) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is LFPLKOCXVNIBCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-12-19(13(2)26(25-12)16-7-5-4-6-8-16)21(28)29-14(3)20(27)24-18-10-9-15(23)11-17(18)22/h4-11,14H,1-3H3,(H,24,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 415.85 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7913554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).