[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C20H17F2N3O4 — CID 9382521

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H17F2N3O4/c1-12(19(26)23-17-14(21)9-6-10-15(17)22)29-20(27)18-16(28-2)11-25(24-18)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyQNGJXQMQKCJGQX-GFCCVEGCSA-N
MW401.37 g/mol
LogP3.34
Rot. Bonds6

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 9382521) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID9382521
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H17F2N3O4/c1-12(19(26)23-17-14(21)9-6-10-15(17)22)29-20(27)18-16(28-2)11-25(24-18)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyQNGJXQMQKCJGQX-GFCCVEGCSA-N
XLogP3.34
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703470
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992073
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 42894285
N-(2,3-difluorophenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 51095266
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 27847993
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881923
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523396
N-(2-fluoro-5-methylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 16561066
4-methoxy-1-phenyl-N-(2-propan-2-yloxyphenyl)pyrazole-3-carboxamide
CID 39498587
4-methoxy-N-[(2S)-5-methylhexan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 51862939
4-methoxy-N-[2-(methylamino)propyl]-1-phenylpyrazole-3-carboxamide;hydrochloride
CID 120832216

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 9382521) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is QNGJXQMQKCJGQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-12(19(26)23-17-14(21)9-6-10-15(17)22)29-20(27)18-16(28-2)11-25(24-18)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,23,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 401.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 9382521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).