(1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate

C13H14BrN3O2 — CID 88996358

IUPAC(1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate
SMILES[2H]C([2H])([2H])C([2H])(OC(=O)Nc1c(Br)cnn1C)c1ccccc1
InChIInChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)8-15-17(12)2/h3-9H,1-2H3,(H,16,18)/i1D3,9D
InChIKeyDZDQHBASRDCOBY-JLZJBEKYSA-N
MW328.20 g/mol
LogP3.49
Rot. Bonds4

About (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate

(1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate (PubChem CID 88996358) has the molecular formula C13H14BrN3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Name(1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate
PubChem CID88996358
Molecular FormulaC13H14BrN3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name(1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate
SMILES[2H]C([2H])([2H])C([2H])(OC(=O)Nc1c(Br)cnn1C)c1ccccc1
InChIInChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)8-15-17(12)2/h3-9H,1-2H3,(H,16,18)/i1D3,9D
InChIKeyDZDQHBASRDCOBY-JLZJBEKYSA-N
XLogP3.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate (CID 88996358) is (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate is [2H]C([2H])([2H])C([2H])(OC(=O)Nc1c(Br)cnn1C)c1ccccc1.
What is the InChIKey of (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The InChIKey is DZDQHBASRDCOBY-JLZJBEKYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)8-15-17(12)2/h3-9H,1-2H3,(H,16,18)/i1D3,9D.
What are the key properties of (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
(1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate has a molecular weight of 328.20 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,2-tetradeuterio-1-phenylethyl) N-(4-bromo-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 88996358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).