[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C22H19F2N3O5 — CID 46639287

IUPAC[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESO=C(COC(=O)CCc1cnn(-c2ccccc2)c1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2N3O5/c23-22(24)32-18-9-7-16(8-10-18)21(30)26-19(28)14-31-20(29)11-6-15-12-25-27(13-15)17-4-2-1-3-5-17/h1-5,7-10,12-13,22H,6,11,14H2,(H,26,28,30)
InChIKeyAMIXXYAOLUGAOL-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.91
Rot. Bonds9

About [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 46639287) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID46639287
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESO=C(COC(=O)CCc1cnn(-c2ccccc2)c1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2N3O5/c23-22(24)32-18-9-7-16(8-10-18)21(30)26-19(28)14-31-20(29)11-6-15-12-25-27(13-15)17-4-2-1-3-5-17/h1-5,7-10,12-13,22H,6,11,14H2,(H,26,28,30)
InChIKeyAMIXXYAOLUGAOL-UHFFFAOYSA-N
XLogP2.91
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031347
(4-carbamoylphenyl)methyl 3-(1-phenylpyrazol-4-yl)propanoate
CID 27318826
[2-(cyclohexylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031247
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031215
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 8018736
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46685666
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32934582
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46639050
[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031201
N'-[2-(4-fluorophenoxy)acetyl]-3-(1-phenylpyrazol-4-yl)propanehydrazide
CID 26782133
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704846

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 46639287) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is O=C(COC(=O)CCc1cnn(-c2ccccc2)c1)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is AMIXXYAOLUGAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c23-22(24)32-18-9-7-16(8-10-18)21(30)26-19(28)14-31-20(29)11-6-15-12-25-27(13-15)17-4-2-1-3-5-17/h1-5,7-10,12-13,22H,6,11,14H2,(H,26,28,30).
What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 443.41 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 46639287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).