[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C22H26N4O3 — CID 8820514

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-14(2)26-20(11-12-23-26)24-21(27)17(5)29-22(28)19-13-15(3)25(16(19)4)18-9-7-6-8-10-18/h6-14,17H,1-5H3,(H,24,27)/t17-/m0/s1
InChIKeyCYDOWTDGIYOOFZ-KRWDZBQOSA-N
MW394.48 g/mol
LogP4.06
Rot. Bonds6

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 8820514) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID8820514
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-14(2)26-20(11-12-23-26)24-21(27)17(5)29-22(28)19-13-15(3)25(16(19)4)18-9-7-6-8-10-18/h6-14,17H,1-5H3,(H,24,27)/t17-/m0/s1
InChIKeyCYDOWTDGIYOOFZ-KRWDZBQOSA-N
XLogP4.06
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8575895
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-phenoxybenzoate
CID 7838028
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate
CID 8022152
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1H-indole-3-carboxylate
CID 8607519
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methylthiophene-2-carboxylate
CID 47004079
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42981725
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604097
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837562
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133447

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 8820514) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)c(C)n1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is CYDOWTDGIYOOFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(2)26-20(11-12-23-26)24-21(27)17(5)29-22(28)19-13-15(3)25(16(19)4)18-9-7-6-8-10-18/h6-14,17H,1-5H3,(H,24,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 8820514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).