[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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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).