[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C22H23N3O3 — CID 2434472

IUPAC[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-2-3-14-23-20(26)16-28-22(27)19-15-25(18-12-8-5-9-13-18)24-21(19)17-10-6-4-7-11-17/h4-13,15H,2-3,14,16H2,1H3,(H,23,26)
InChIKeyPICRWJFGSQLJDF-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.61
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 2434472) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID2434472
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-2-3-14-23-20(26)16-28-22(27)19-15-25(18-12-8-5-9-13-18)24-21(19)17-10-6-4-7-11-17/h4-13,15H,2-3,14,16H2,1H3,(H,23,26)
InChIKeyPICRWJFGSQLJDF-UHFFFAOYSA-N
XLogP3.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796835
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820496
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2403299
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402483
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7806845
N'-hexanoyl-1,3-diphenylpyrazole-4-carbohydrazide
CID 36708528
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402709
[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7806988

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 2434472) is [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is CCCCNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is PICRWJFGSQLJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-3-14-23-20(26)16-28-22(27)19-15-25(18-12-8-5-9-13-18)24-21(19)17-10-6-4-7-11-17/h4-13,15H,2-3,14,16H2,1H3,(H,23,26).
What are the key properties of [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 2434472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).