[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C30H31N3O3 — CID 2403299

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-20(2)24-16-11-17-25(21(3)4)29(24)31-27(34)19-36-30(35)26-18-33(23-14-9-6-10-15-23)32-28(26)22-12-7-5-8-13-22/h5-18,20-21H,19H2,1-4H3,(H,31,34)
InChIKeyXDSGBUOXAPDBBL-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.58
Rot. Bonds8

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 2403299) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID2403299
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-20(2)24-16-11-17-25(21(3)4)29(24)31-27(34)19-36-30(35)26-18-33(23-14-9-6-10-15-23)32-28(26)22-12-7-5-8-13-22/h5-18,20-21H,19H2,1-4H3,(H,31,34)
InChIKeyXDSGBUOXAPDBBL-UHFFFAOYSA-N
XLogP6.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402483
[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7806988
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402709
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581407
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
[2-oxo-2-(propylamino)ethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796835
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 41465232
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 46829106
[2-(cyclopropylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796885

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 2403299) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is XDSGBUOXAPDBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20(2)24-16-11-17-25(21(3)4)29(24)31-27(34)19-36-30(35)26-18-33(23-14-9-6-10-15-23)32-28(26)22-12-7-5-8-13-22/h5-18,20-21H,19H2,1-4H3,(H,31,34).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 2403299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).