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

C21H18ClF2N3O3 — CID 55420634

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C21H18ClF2N3O3/c1-12-18(19(22)27(26-12)11-14-6-4-3-5-7-14)21(29)30-13(2)20(28)25-17-10-15(23)8-9-16(17)24/h3-10,13H,11H2,1-2H3,(H,25,28)
InChIKeyLRPSZQNXWRZVAK-UHFFFAOYSA-N
MW433.84 g/mol
LogP4.36
Rot. Bonds6

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

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 55420634) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID55420634
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C21H18ClF2N3O3/c1-12-18(19(22)27(26-12)11-14-6-4-3-5-7-14)21(29)30-13(2)20(28)25-17-10-15(23)8-9-16(17)24/h3-10,13H,11H2,1-2H3,(H,25,28)
InChIKeyLRPSZQNXWRZVAK-UHFFFAOYSA-N
XLogP4.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737055
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4828798
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2119493
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417733
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575835
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8987070
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913554
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987938

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 55420634) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is LRPSZQNXWRZVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c1-12-18(19(22)27(26-12)11-14-6-4-3-5-7-14)21(29)30-13(2)20(28)25-17-10-15(23)8-9-16(17)24/h3-10,13H,11H2,1-2H3,(H,25,28).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 433.84 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55420634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).