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

C19H15BrF3N3O2 — CID 175136024

IUPAC[1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate
SMILESCC(OC(N)=O)(c1ccccc1)c1c(C(F)(F)F)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrF3N3O2/c1-18(28-17(24)27,12-5-3-2-4-6-12)16-15(19(21,22)23)11-25-26(16)14-9-7-13(20)8-10-14/h2-11H,1H3,(H2,24,27)
InChIKeyPFPNUKBMBKAOAV-UHFFFAOYSA-N
MW454.25 g/mol
LogP5.01
Rot. Bonds4

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

[1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate (PubChem CID 175136024) has the molecular formula C19H15BrF3N3O2 and a molecular weight of 454.25 g/mol. Its IUPAC name is [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate.

Molecular Properties

Compound Name[1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate
PubChem CID175136024
Molecular FormulaC19H15BrF3N3O2
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC Name[1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate
SMILESCC(OC(N)=O)(c1ccccc1)c1c(C(F)(F)F)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrF3N3O2/c1-18(28-17(24)27,12-5-3-2-4-6-12)16-15(19(21,22)23)11-25-26(16)14-9-7-13(20)8-10-14/h2-11H,1H3,(H2,24,27)
InChIKeyPFPNUKBMBKAOAV-UHFFFAOYSA-N
XLogP5.01
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-diphenylethyl carbamate
CID 20976713
1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 90427469
2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate
CID 3788187
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid
CID 115053519
2-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]propan-2-ol
CID 82527513
2-phenylpropan-2-yl carbamate;propane
CID 175117543
1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole
CID 86203467
1-phenyl-5-(trifluoromethyl)pyrazol-4-amine
CID 42609359
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
2-phenylpropan-2-yl carbamate;triazine
CID 175317110
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24665224

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate?
The IUPAC name of [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate (CID 175136024) is [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate.
What is the SMILES notation for [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate?
The canonical SMILES for [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate is CC(OC(N)=O)(c1ccccc1)c1c(C(F)(F)F)cnn1-c1ccc(Br)cc1.
What is the InChIKey of [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate?
The InChIKey is PFPNUKBMBKAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2/c1-18(28-17(24)27,12-5-3-2-4-6-12)16-15(19(21,22)23)11-25-26(16)14-9-7-13(20)8-10-14/h2-11H,1H3,(H2,24,27).
What are the key properties of [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate?
[1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate has a molecular weight of 454.25 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate is sourced from PubChem (CID 175136024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).