[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate

C22H19F2N3O3 — CID 8998883

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
SMILESC[C@@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H19F2N3O3/c1-13(21(28)25-20-16(23)8-5-9-17(20)24)30-22(29)19-12-18(14-10-11-14)26-27(19)15-6-3-2-4-7-15/h2-9,12-14H,10-11H2,1H3,(H,25,28)/t13-/m1/s1
InChIKeyOKSZSTGTIXIQGV-CYBMUJFWSA-N
MW411.41 g/mol
LogP4.21
Rot. Bonds6

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate (PubChem CID 8998883) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
PubChem CID8998883
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
SMILESC[C@@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H19F2N3O3/c1-13(21(28)25-20-16(23)8-5-9-17(20)24)30-22(29)19-12-18(14-10-11-14)26-27(19)15-6-3-2-4-7-15/h2-9,12-14H,10-11H2,1H3,(H,25,28)/t13-/m1/s1
InChIKeyOKSZSTGTIXIQGV-CYBMUJFWSA-N
XLogP4.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998890
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998852
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998870
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-cyclopropylquinoline-4-carboxylate
CID 8944406
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881923
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998844
(3-fluorophenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 16557051
(4-fluorophenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 16557038
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9382521
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55496422
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998845
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998846

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate (CID 8998883) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate is C[C@@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The InChIKey is OKSZSTGTIXIQGV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c1-13(21(28)25-20-16(23)8-5-9-17(20)24)30-22(29)19-12-18(14-10-11-14)26-27(19)15-6-3-2-4-7-15/h2-9,12-14H,10-11H2,1H3,(H,25,28)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 8998883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).