[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C18H14ClFN4O4 — CID 16593258

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccon1
InChIInChI=1S/C18H14ClFN4O4/c1-11-14(18(19)24(22-11)13-4-2-12(20)3-5-13)6-7-17(26)27-10-16(25)21-15-8-9-28-23-15/h2-9H,10H2,1H3,(H,21,23,25)/b7-6+
InChIKeyOFOWCIREGFJDMA-VOTSOKGWSA-N
MW404.79 g/mol
LogP3.16
Rot. Bonds6

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 16593258) has the molecular formula C18H14ClFN4O4 and a molecular weight of 404.79 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID16593258
Molecular FormulaC18H14ClFN4O4
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccon1
InChIInChI=1S/C18H14ClFN4O4/c1-11-14(18(19)24(22-11)13-4-2-12(20)3-5-13)6-7-17(26)27-10-16(25)21-15-8-9-28-23-15/h2-9H,10H2,1H3,(H,21,23,25)/b7-6+
InChIKeyOFOWCIREGFJDMA-VOTSOKGWSA-N
XLogP3.16
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2112466
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2129448
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2478527
5-Chloro-1-[(2-chlorophenyl)methyl]-3-methyl-4-pyrazolecarboxylic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester
CID 2571615
2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-(1,2-oxazol-3-yl)acetamide
CID 57458485
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690919
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 8290643
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 8290644
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16579422
[2-[(3-Methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 16592940
[2-(1,2-Oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 16592941
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 16593257

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 16593258) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccon1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is OFOWCIREGFJDMA-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H14ClFN4O4/c1-11-14(18(19)24(22-11)13-4-2-12(20)3-5-13)6-7-17(26)27-10-16(25)21-15-8-9-28-23-15/h2-9H,10H2,1H3,(H,21,23,25)/b7-6+.
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 404.79 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16593258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).