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

C12H12BrN3O2 — CID 22094550

IUPACmethyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(-c2nn(C)cc2Br)c1
InChIInChI=1S/C12H12BrN3O2/c1-16-7-10(13)11(15-16)8-4-3-5-9(6-8)14-12(17)18-2/h3-7H,1-2H3,(H,14,17)
InChIKeyXGKRWNBYGARWMM-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.03
Rot. Bonds2

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

methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate (PubChem CID 22094550) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate
PubChem CID22094550
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Namemethyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(-c2nn(C)cc2Br)c1
InChIInChI=1S/C12H12BrN3O2/c1-16-7-10(13)11(15-16)8-4-3-5-9(6-8)14-12(17)18-2/h3-7H,1-2H3,(H,14,17)
InChIKeyXGKRWNBYGARWMM-UHFFFAOYSA-N
XLogP3.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate?
The IUPAC name of methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate (CID 22094550) is methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate.
What is the SMILES notation for methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate?
The canonical SMILES for methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate is COC(=O)Nc1cccc(-c2nn(C)cc2Br)c1.
What is the InChIKey of methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate?
The InChIKey is XGKRWNBYGARWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-7-10(13)11(15-16)8-4-3-5-9(6-8)14-12(17)18-2/h3-7H,1-2H3,(H,14,17).
What are the key properties of methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate?
methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate has a molecular weight of 310.15 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate is sourced from PubChem (CID 22094550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).