[(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate

C13H11F3IN3O2 — CID 90298884

IUPAC[(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(I)cnn1C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H11F3IN3O2/c1-8(9-5-3-2-4-6-9)22-12(21)19-11-10(17)7-18-20(11)13(14,15)16/h2-8H,1H3,(H,19,21)/t8-/m1/s1
InChIKeyQGXCXUNGXHSDBQ-MRVPVSSYSA-N
MW425.15 g/mol
LogP4.27
Rot. Bonds3

About [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate

[(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate (PubChem CID 90298884) has the molecular formula C13H11F3IN3O2 and a molecular weight of 425.15 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate
PubChem CID90298884
Molecular FormulaC13H11F3IN3O2
Molecular Weight425.15 g/mol
Exact Mass424.98
IUPAC Name[(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(I)cnn1C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H11F3IN3O2/c1-8(9-5-3-2-4-6-9)22-12(21)19-11-10(17)7-18-20(11)13(14,15)16/h2-8H,1H3,(H,19,21)/t8-/m1/s1
InChIKeyQGXCXUNGXHSDBQ-MRVPVSSYSA-N
XLogP4.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.15
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate (CID 90298884) is [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(I)cnn1C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate?
The InChIKey is QGXCXUNGXHSDBQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H11F3IN3O2/c1-8(9-5-3-2-4-6-9)22-12(21)19-11-10(17)7-18-20(11)13(14,15)16/h2-8H,1H3,(H,19,21)/t8-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate?
[(1R)-1-phenylethyl] N-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate has a molecular weight of 425.15 g/mol, XLogP of 4.27, 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-[4-iodo-1-(trifluoromethyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 90298884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).