tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate

C15H18BrN3O2 — CID 22094551

IUPACtert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate
SMILESCn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13/h5-9H,1-4H3,(H,17,20)
InChIKeyNIDRAVWKXJYSSX-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate

tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate (PubChem CID 22094551) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate
PubChem CID22094551
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Nametert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate
SMILESCn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13/h5-9H,1-4H3,(H,17,20)
InChIKeyNIDRAVWKXJYSSX-UHFFFAOYSA-N
XLogP4.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.20
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-methylpyrazol-3-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate (CID 22094551) is tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate is Cn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate?
The InChIKey is NIDRAVWKXJYSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13/h5-9H,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate?
tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate has a molecular weight of 352.23 g/mol, XLogP of 4.20, 2 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-methylpyrazol-3-yl)phenyl]carbamate is sourced from PubChem (CID 22094551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).