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

C14H18Br2N4O2 — CID 162381300

IUPACtert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](n2nc(Br)c(C#N)c2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18Br2N4O2/c1-8-5-9(7-19(8)13(21)22-14(2,3)4)20-12(16)10(6-17)11(15)18-20/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1
InChIKeyOVAFMTUVQOUVMC-BDAKNGLRSA-N
MW434.13 g/mol
LogP3.85
Rot. Bonds1

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

tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 162381300) has the molecular formula C14H18Br2N4O2 and a molecular weight of 434.13 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID162381300
Molecular FormulaC14H18Br2N4O2
Molecular Weight434.13 g/mol
Exact Mass431.98
IUPAC Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](n2nc(Br)c(C#N)c2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18Br2N4O2/c1-8-5-9(7-19(8)13(21)22-14(2,3)4)20-12(16)10(6-17)11(15)18-20/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1
InChIKeyOVAFMTUVQOUVMC-BDAKNGLRSA-N
XLogP3.85
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.13
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate (CID 162381300) is tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](n2nc(Br)c(C#N)c2Br)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is OVAFMTUVQOUVMC-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H18Br2N4O2/c1-8-5-9(7-19(8)13(21)22-14(2,3)4)20-12(16)10(6-17)11(15)18-20/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 434.13 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162381300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).