[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C22H22FN3O4 — CID 8820496

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOCCCNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c1-29-13-5-12-24-20(27)15-30-22(28)19-14-26(18-6-3-2-4-7-18)25-21(19)16-8-10-17(23)11-9-16/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,24,27)
InChIKeyYHZBSMVUNQZXIB-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.99
Rot. Bonds9

About [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 8820496) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID8820496
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOCCCNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c1-29-13-5-12-24-20(27)15-30-22(28)19-14-26(18-6-3-2-4-7-18)25-21(19)16-8-10-17(23)11-9-16/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,24,27)
InChIKeyYHZBSMVUNQZXIB-UHFFFAOYSA-N
XLogP2.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7806845
[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726911
[2-(methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726927
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 23876125
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
(2-benzamido-2-oxoethyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475844
[2-oxo-2-(propylamino)ethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796835
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 8820496) is [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is COCCCNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is YHZBSMVUNQZXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-29-13-5-12-24-20(27)15-30-22(28)19-14-26(18-6-3-2-4-7-18)25-21(19)16-8-10-17(23)11-9-16/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,24,27).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8820496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).