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

C13H16Br2N4O2 — CID 162381487

IUPACtert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2Br)C1
InChIInChI=1S/C13H16Br2N4O2/c1-13(2,3)21-12(20)18-5-4-8(7-18)19-11(15)9(6-16)10(14)17-19/h8H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKeyXRJWQNJEEANVQL-QMMMGPOBSA-N
MW420.11 g/mol
LogP3.46
Rot. Bonds1

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

tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 162381487) has the molecular formula C13H16Br2N4O2 and a molecular weight of 420.11 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID162381487
Molecular FormulaC13H16Br2N4O2
Molecular Weight420.11 g/mol
Exact Mass417.96
IUPAC Nametert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2Br)C1
InChIInChI=1S/C13H16Br2N4O2/c1-13(2,3)21-12(20)18-5-4-8(7-18)19-11(15)9(6-16)10(14)17-19/h8H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKeyXRJWQNJEEANVQL-QMMMGPOBSA-N
XLogP3.46
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.11
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381298
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-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411099
tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411101
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 (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380633
tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380656
tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381121

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate (CID 162381487) is tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2Br)C1.
What is the InChIKey of tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is XRJWQNJEEANVQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16Br2N4O2/c1-13(2,3)21-12(20)18-5-4-8(7-18)19-11(15)9(6-16)10(14)17-19/h8H,4-5,7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 420.11 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).