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

C25H20F3N3O2 — CID 175787293

IUPAC1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(C(F)(F)F)cnn1-c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H20F3N3O2/c1-17(18-8-4-2-5-9-18)33-24(32)30-23-22(25(26,27)28)16-29-31(23)21-14-12-20(13-15-21)19-10-6-3-7-11-19/h2-17H,1H3,(H,30,32)
InChIKeyIAGKNSARANUQGX-UHFFFAOYSA-N
MW451.45 g/mol
LogP6.87
Rot. Bonds5

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

1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate (PubChem CID 175787293) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
PubChem CID175787293
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(C(F)(F)F)cnn1-c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H20F3N3O2/c1-17(18-8-4-2-5-9-18)33-24(32)30-23-22(25(26,27)28)16-29-31(23)21-14-12-20(13-15-21)19-10-6-3-7-11-19/h2-17H,1H3,(H,30,32)
InChIKeyIAGKNSARANUQGX-UHFFFAOYSA-N
XLogP6.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate (CID 175787293) is 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate is CC(OC(=O)Nc1c(C(F)(F)F)cnn1-c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate?
The InChIKey is IAGKNSARANUQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-17(18-8-4-2-5-9-18)33-24(32)30-23-22(25(26,27)28)16-29-31(23)21-14-12-20(13-15-21)19-10-6-3-7-11-19/h2-17H,1H3,(H,30,32).
What are the key properties of 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate?
1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate has a molecular weight of 451.45 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[1-(4-phenylphenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 175787293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).