1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole

C13H8BrF3N2O — CID 86203467

IUPAC1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole
SMILESC#CCOc1c(C(F)(F)F)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H8BrF3N2O/c1-2-7-20-12-11(13(15,16)17)8-18-19(12)10-5-3-9(14)4-6-10/h1,3-6,8H,7H2
InChIKeyGPCXZTZXODNUQS-UHFFFAOYSA-N
MW345.12 g/mol
LogP3.67
Rot. Bonds3

About 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole

1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole (PubChem CID 86203467) has the molecular formula C13H8BrF3N2O and a molecular weight of 345.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole
PubChem CID86203467
Molecular FormulaC13H8BrF3N2O
Molecular Weight345.12 g/mol
Exact Mass343.98
IUPAC Name1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole
SMILESC#CCOc1c(C(F)(F)F)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H8BrF3N2O/c1-2-7-20-12-11(13(15,16)17)8-18-19(12)10-5-3-9(14)4-6-10/h1,3-6,8H,7H2
InChIKeyGPCXZTZXODNUQS-UHFFFAOYSA-N
XLogP3.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile
CID 139832557
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
[1-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]-1-phenylethyl] carbamate
CID 175136024
1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 90427469
1-(4-bromophenyl)-5-ethyl-4-methylpyrazole
CID 166934661
N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 66441171
2-[1-phenyl-4-(trifluoromethyl)pyrazol-5-yl]ethanamine
CID 115047522
1-(4-bromophenyl)-5-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 32693366
[1-(4-bromophenyl)-5-fluoropyrazol-4-yl]methanamine
CID 115050299
4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole
CID 66439260
1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole
CID 68883324
5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2,4-dichlorophenyl)-4-(trifluoromethyl)pyrazole
CID 139832569

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole (CID 86203467) is 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole is C#CCOc1c(C(F)(F)F)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole?
The InChIKey is GPCXZTZXODNUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O/c1-2-7-20-12-11(13(15,16)17)8-18-19(12)10-5-3-9(14)4-6-10/h1,3-6,8H,7H2.
What are the key properties of 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole?
1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole has a molecular weight of 345.12 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-prop-2-ynoxy-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 86203467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).