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

C15H18Br2F2N4O3 — CID 167082120

IUPACtert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2nc(Br)c(C#N)c2Br)C[C@@H]1COC(F)F
InChIInChI=1S/C15H18Br2F2N4O3/c1-15(2,3)26-14(24)22-6-8(4-9(22)7-25-13(18)19)23-12(17)10(5-20)11(16)21-23/h8-9,13H,4,6-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyCCSJZAOZALQDHC-DTWKUNHWSA-N
MW500.14 g/mol
LogP4.07
Rot. Bonds4

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

tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 167082120) has the molecular formula C15H18Br2F2N4O3 and a molecular weight of 500.14 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID167082120
Molecular FormulaC15H18Br2F2N4O3
Molecular Weight500.14 g/mol
Exact Mass497.97
IUPAC Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2nc(Br)c(C#N)c2Br)C[C@@H]1COC(F)F
InChIInChI=1S/C15H18Br2F2N4O3/c1-15(2,3)26-14(24)22-6-8(4-9(22)7-25-13(18)19)23-12(17)10(5-20)11(16)21-23/h8-9,13H,4,6-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyCCSJZAOZALQDHC-DTWKUNHWSA-N
XLogP4.07
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.14
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (CID 167082120) is tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](n2nc(Br)c(C#N)c2Br)C[C@@H]1COC(F)F.
What is the InChIKey of tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CCSJZAOZALQDHC-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H18Br2F2N4O3/c1-15(2,3)26-14(24)22-6-8(4-9(22)7-25-13(18)19)23-12(17)10(5-20)11(16)21-23/h8-9,13H,4,6-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 500.14 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167082120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).