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

C19H15BrF3N3O2 — CID 90427469

IUPAC1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(C(F)(F)F)cnn1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H15BrF3N3O2/c1-12(13-5-3-2-4-6-13)28-18(27)25-17-16(19(21,22)23)11-24-26(17)15-9-7-14(20)8-10-15/h2-12H,1H3,(H,25,27)
InChIKeyQOVOKHZEYLLHFH-UHFFFAOYSA-N
MW454.25 g/mol
LogP5.96
Rot. Bonds4

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

1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate (PubChem CID 90427469) has the molecular formula C19H15BrF3N3O2 and a molecular weight of 454.25 g/mol. Its IUPAC name is 1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
PubChem CID90427469
Molecular FormulaC19H15BrF3N3O2
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC Name1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(C(F)(F)F)cnn1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H15BrF3N3O2/c1-12(13-5-3-2-4-6-13)28-18(27)25-17-16(19(21,22)23)11-24-26(17)15-9-7-14(20)8-10-15/h2-12H,1H3,(H,25,27)
InChIKeyQOVOKHZEYLLHFH-UHFFFAOYSA-N
XLogP5.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
CID 153378753
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate
CID 175358538
1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150164925
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate
CID 78057666
[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate
CID 175138586
1-phenylethyl N-[1-[6-(4-cyclopropylphenyl)-3-pyridinyl]-4-methylpyrazol-5-yl]carbamate
CID 141415889
[1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate
CID 175136024
1-[3-chloro-4-[4-[4-chloro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150332698

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate (CID 90427469) is 1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate is CC(OC(=O)Nc1c(C(F)(F)F)cnn1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate?
The InChIKey is QOVOKHZEYLLHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2/c1-12(13-5-3-2-4-6-13)28-18(27)25-17-16(19(21,22)23)11-24-26(17)15-9-7-14(20)8-10-15/h2-12H,1H3,(H,25,27).
What are the key properties of 1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate?
1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate has a molecular weight of 454.25 g/mol, XLogP of 5.96, 4 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-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 90427469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).