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

C14H20BrN5O2 — CID 138734909

IUPACtert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCNc1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20BrN5O2/c1-14(2,3)22-13(21)19-6-5-9(8-19)20-12(17-4)10(7-16)11(15)18-20/h9,17H,5-6,8H2,1-4H3/t9-/m0/s1
InChIKeyCSLSZQAXTBKEEF-VIFPVBQESA-N
MW370.25 g/mol
LogP2.74
Rot. Bonds2

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

tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 138734909) has the molecular formula C14H20BrN5O2 and a molecular weight of 370.25 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID138734909
Molecular FormulaC14H20BrN5O2
Molecular Weight370.25 g/mol
Exact Mass369.08
IUPAC Nametert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCNc1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20BrN5O2/c1-14(2,3)22-13(21)19-6-5-9(8-19)20-12(17-4)10(7-16)11(15)18-20/h9,17H,5-6,8H2,1-4H3/t9-/m0/s1
InChIKeyCSLSZQAXTBKEEF-VIFPVBQESA-N
XLogP2.74
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780084
tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780120
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780136
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 4-(5-amino-3-bromo-4-cyanopyrazol-1-yl)piperidine-1-carboxylate
CID 123176090
Tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 129255277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 138734909) is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is CNc1c(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-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is CSLSZQAXTBKEEF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20BrN5O2/c1-14(2,3)22-13(21)19-6-5-9(8-19)20-12(17-4)10(7-16)11(15)18-20/h9,17H,5-6,8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 370.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138734909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).