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

C11H10BrN3O2 — CID 66833971

IUPACphenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate
SMILESCn1cc(Br)c(NC(=O)Oc2ccccc2)n1
InChIInChI=1S/C11H10BrN3O2/c1-15-7-9(12)10(14-15)13-11(16)17-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,16)
InChIKeyATKQIXLRUJBITF-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.79
Rot. Bonds2

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

phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate (PubChem CID 66833971) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate
PubChem CID66833971
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Namephenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate
SMILESCn1cc(Br)c(NC(=O)Oc2ccccc2)n1
InChIInChI=1S/C11H10BrN3O2/c1-15-7-9(12)10(14-15)13-11(16)17-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,16)
InChIKeyATKQIXLRUJBITF-UHFFFAOYSA-N
XLogP2.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate?
The IUPAC name of phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate (CID 66833971) is phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate.
What is the SMILES notation for phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate?
The canonical SMILES for phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate is Cn1cc(Br)c(NC(=O)Oc2ccccc2)n1.
What is the InChIKey of phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate?
The InChIKey is ATKQIXLRUJBITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-15-7-9(12)10(14-15)13-11(16)17-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,16).
What are the key properties of phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate?
phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate has a molecular weight of 296.12 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate is sourced from PubChem (CID 66833971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).