[(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate

C13H12F3N3O2 — CID 90298908

IUPAC[(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccnn1C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H12F3N3O2/c1-9(10-5-3-2-4-6-10)21-12(20)18-11-7-8-17-19(11)13(14,15)16/h2-9H,1H3,(H,18,20)/t9-/m1/s1
InChIKeyIZMFQNVIMASLRH-SECBINFHSA-N
MW299.25 g/mol
LogP3.67
Rot. Bonds3

About [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate

[(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate (PubChem CID 90298908) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate
PubChem CID90298908
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name[(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccnn1C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H12F3N3O2/c1-9(10-5-3-2-4-6-10)21-12(20)18-11-7-8-17-19(11)13(14,15)16/h2-9H,1H3,(H,18,20)/t9-/m1/s1
InChIKeyIZMFQNVIMASLRH-SECBINFHSA-N
XLogP3.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate (CID 90298908) is [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate is C[C@@H](OC(=O)Nc1ccnn1C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate?
The InChIKey is IZMFQNVIMASLRH-SECBINFHSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-9(10-5-3-2-4-6-10)21-12(20)18-11-7-8-17-19(11)13(14,15)16/h2-9H,1H3,(H,18,20)/t9-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate?
[(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate has a molecular weight of 299.25 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[2-(trifluoromethyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 90298908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).