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

C14H17Br2FN4O2 — CID 175411099

IUPACtert-butyl 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)CC1CF
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
InChIKeyNWYPQLXWPPVBTO-UHFFFAOYSA-N
MW452.12 g/mol
LogP3.80
Rot. Bonds2

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

tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 175411099) has the molecular formula C14H17Br2FN4O2 and a molecular weight of 452.12 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID175411099
Molecular FormulaC14H17Br2FN4O2
Molecular Weight452.12 g/mol
Exact Mass449.97
IUPAC Nametert-butyl 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)CC1CF
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
InChIKeyNWYPQLXWPPVBTO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 175411099) is tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 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)CC1CF.
What is the InChIKey of tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is NWYPQLXWPPVBTO-UHFFFAOYSA-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.
What are the key properties of tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 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 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175411099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).