tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate

C14H17Br2FN4O2 — CID 175411101

IUPACtert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nc(Br)c(C#N)c2Br)C[C@H]1CF
InChIInChI=1S/C14H17Br2FN4O2/c1-14(2,3)23-13(22)20-7-9(4-8(20)5-17)21-12(16)10(6-18)11(15)19-21/h8-9H,4-5,7H2,1-3H3/t8-,9?/m0/s1
InChIKeyNWYPQLXWPPVBTO-IENPIDJESA-N
MW452.12 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 175411101) has the molecular formula C14H17Br2FN4O2 and a molecular weight of 452.12 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID175411101
Molecular FormulaC14H17Br2FN4O2
Molecular Weight452.12 g/mol
Exact Mass449.97
IUPAC Nametert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nc(Br)c(C#N)c2Br)C[C@H]1CF
InChIInChI=1S/C14H17Br2FN4O2/c1-14(2,3)23-13(22)20-7-9(4-8(20)5-17)21-12(16)10(6-18)11(15)19-21/h8-9H,4-5,7H2,1-3H3/t8-,9?/m0/s1
InChIKeyNWYPQLXWPPVBTO-IENPIDJESA-N
XLogP3.80
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.12
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381298
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-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780098
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780143
tert-butyl (2S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780236
tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 167082120
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-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411099
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 175411101) is tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2nc(Br)c(C#N)c2Br)C[C@H]1CF.
What is the InChIKey of tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is NWYPQLXWPPVBTO-IENPIDJESA-N. The full InChI is InChI=1S/C14H17Br2FN4O2/c1-14(2,3)23-13(22)20-7-9(4-8(20)5-17)21-12(16)10(6-18)11(15)19-21/h8-9H,4-5,7H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 452.12 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175411101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).