tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate

C16H24BrN5O3 — CID 162380966

IUPACtert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOCCNc1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24BrN5O3/c1-16(2,3)25-15(23)21-7-5-11(10-21)22-14(19-6-8-24-4)12(9-18)13(17)20-22/h11,19H,5-8,10H2,1-4H3/t11-/m0/s1
InChIKeySKNKHXBZCQOLMR-NSHDSACASA-N
MW414.30 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162380966) has the molecular formula C16H24BrN5O3 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID162380966
Molecular FormulaC16H24BrN5O3
Molecular Weight414.30 g/mol
Exact Mass413.11
IUPAC Nametert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOCCNc1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24BrN5O3/c1-16(2,3)25-15(23)21-7-5-11(10-21)22-14(19-6-8-24-4)12(9-18)13(17)20-22/h11,19H,5-8,10H2,1-4H3/t11-/m0/s1
InChIKeySKNKHXBZCQOLMR-NSHDSACASA-N
XLogP2.76
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381102
tert-butyl (2S,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381536
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 167082122
Tert-butyl 4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411030
tert-butyl (2S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411031
Tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411107
tert-butyl (2S)-4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411110
tert-butyl (S)-3-(5-amino-3-bromo-4-cyano-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734849
Tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734850
tert-Butyl (S)-3-(3-bromo-4-cyano-5-(methylamino)-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734909
Tert-butyl 3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 138734910
(3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
CID 150846700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162380966) is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is COCCNc1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is SKNKHXBZCQOLMR-NSHDSACASA-N. The full InChI is InChI=1S/C16H24BrN5O3/c1-16(2,3)25-15(23)21-7-5-11(10-21)22-14(19-6-8-24-4)12(9-18)13(17)20-22/h11,19H,5-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).