tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate

C19H24BrFN4O2 — CID 90241314

IUPACtert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(F)cc2)c(Br)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H24BrFN4O2/c1-19(2,3)27-18(26)25-11-9-24(10-12-25)17-15(20)16(22-23(17)4)13-5-7-14(21)8-6-13/h5-8H,9-12H2,1-4H3
InChIKeyXFZPLXNGKHICFI-UHFFFAOYSA-N
MW439.33 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate (PubChem CID 90241314) has the molecular formula C19H24BrFN4O2 and a molecular weight of 439.33 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate
PubChem CID90241314
Molecular FormulaC19H24BrFN4O2
Molecular Weight439.33 g/mol
Exact Mass438.11
IUPAC Nametert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(F)cc2)c(Br)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H24BrFN4O2/c1-19(2,3)27-18(26)25-11-9-24(10-12-25)17-15(20)16(22-23(17)4)13-5-7-14(21)8-6-13/h5-8H,9-12H2,1-4H3
InChIKeyXFZPLXNGKHICFI-UHFFFAOYSA-N
XLogP4.05
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate (CID 90241314) is tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate is Cn1nc(-c2ccc(F)cc2)c(Br)c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate?
The InChIKey is XFZPLXNGKHICFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN4O2/c1-19(2,3)27-18(26)25-11-9-24(10-12-25)17-15(20)16(22-23(17)4)13-5-7-14(21)8-6-13/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate has a molecular weight of 439.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90241314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).