[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate

C29H28N4O4 — CID 26057235

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
SMILESC[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H28N4O4/c1-21(28(34)30-23-12-14-24(15-13-23)32-16-18-36-19-17-32)37-29(35)26-20-33(25-10-6-3-7-11-25)31-27(26)22-8-4-2-5-9-22/h2-15,20-21H,16-19H2,1H3,(H,30,34)/t21-/m0/s1
InChIKeyQSGZABGCWKFCJW-NRFANRHFSA-N
MW496.57 g/mol
LogP4.56
Rot. Bonds7

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 26057235) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID26057235
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
SMILESC[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H28N4O4/c1-21(28(34)30-23-12-14-24(15-13-23)32-16-18-36-19-17-32)37-29(35)26-20-33(25-10-6-3-7-11-25)31-27(26)22-8-4-2-5-9-22/h2-15,20-21H,16-19H2,1H3,(H,30,34)/t21-/m0/s1
InChIKeyQSGZABGCWKFCJW-NRFANRHFSA-N
XLogP4.56
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
3-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2121799
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 16531009
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 7779372
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531058
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580677
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 35834289
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842147
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7374502
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 5021411

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate (CID 26057235) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate is C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is QSGZABGCWKFCJW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-21(28(34)30-23-12-14-24(15-13-23)32-16-18-36-19-17-32)37-29(35)26-20-33(25-10-6-3-7-11-25)31-27(26)22-8-4-2-5-9-22/h2-15,20-21H,16-19H2,1H3,(H,30,34)/t21-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 26057235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).