tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate

C16H19BrFN3O2 — CID 66729611

IUPACtert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate
SMILESCCn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2F)n1
InChIInChI=1S/C16H19BrFN3O2/c1-5-21-9-11(17)14(20-21)10-7-6-8-12(13(10)18)19-15(22)23-16(2,3)4/h6-9H,5H2,1-4H3,(H,19,22)
InChIKeyYOUQUNBLVGHDFW-UHFFFAOYSA-N
MW384.25 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate

tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate (PubChem CID 66729611) has the molecular formula C16H19BrFN3O2 and a molecular weight of 384.25 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate
PubChem CID66729611
Molecular FormulaC16H19BrFN3O2
Molecular Weight384.25 g/mol
Exact Mass383.06
IUPAC Nametert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate
SMILESCCn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2F)n1
InChIInChI=1S/C16H19BrFN3O2/c1-5-21-9-11(17)14(20-21)10-7-6-8-12(13(10)18)19-15(22)23-16(2,3)4/h6-9H,5H2,1-4H3,(H,19,22)
InChIKeyYOUQUNBLVGHDFW-UHFFFAOYSA-N
XLogP4.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate (CID 66729611) is tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate is CCn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2F)n1.
What is the InChIKey of tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate?
The InChIKey is YOUQUNBLVGHDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3O2/c1-5-21-9-11(17)14(20-21)10-7-6-8-12(13(10)18)19-15(22)23-16(2,3)4/h6-9H,5H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate?
tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate has a molecular weight of 384.25 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 66729611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).