[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C28H27N3O3 — CID 2402483

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C28H27N3O3/c1-3-20(2)21-14-16-23(17-15-21)29-26(32)19-34-28(33)25-18-31(24-12-8-5-9-13-24)30-27(25)22-10-6-4-7-11-22/h4-18,20H,3,19H2,1-2H3,(H,29,32)/t20-/m0/s1
InChIKeyOFXZMBGONPECRJ-FQEVSTJZSA-N
MW453.54 g/mol
LogP5.85
Rot. Bonds8

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 2402483) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID2402483
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C28H27N3O3/c1-3-20(2)21-14-16-23(17-15-21)29-26(32)19-34-28(33)25-18-31(24-12-8-5-9-13-24)30-27(25)22-10-6-4-7-11-22/h4-18,20H,3,19H2,1-2H3,(H,29,32)/t20-/m0/s1
InChIKeyOFXZMBGONPECRJ-FQEVSTJZSA-N
XLogP5.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402709
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2403299
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 41465232
[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7806988
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-(4-acetamidoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530570
[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-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 46829106

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 2402483) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is OFXZMBGONPECRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-3-20(2)21-14-16-23(17-15-21)29-26(32)19-34-28(33)25-18-31(24-12-8-5-9-13-24)30-27(25)22-10-6-4-7-11-22/h4-18,20H,3,19H2,1-2H3,(H,29,32)/t20-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 2402483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).