1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole

C17H11BrClF3N2 — CID 135065605

IUPAC1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H11BrClF3N2/c18-12-3-7-15(8-4-12)24-16(11-1-5-13(19)6-2-11)9-14(23-24)10-17(20,21)22/h1-9H,10H2
InChIKeyLUVJNMVJPDCONI-UHFFFAOYSA-N
MW415.64 g/mol
LogP6.06
Rot. Bonds3

About 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole

1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 135065605) has the molecular formula C17H11BrClF3N2 and a molecular weight of 415.64 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole
PubChem CID135065605
Molecular FormulaC17H11BrClF3N2
Molecular Weight415.64 g/mol
Exact Mass413.97
IUPAC Name1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H11BrClF3N2/c18-12-3-7-15(8-4-12)24-16(11-1-5-13(19)6-2-11)9-14(23-24)10-17(20,21)22/h1-9H,10H2
InChIKeyLUVJNMVJPDCONI-UHFFFAOYSA-N
XLogP6.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
CID 11450880
[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]methanol
CID 11471651
3-(2-chloroethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
CID 154721614
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
2-[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]acetic acid
CID 54484375
[5-(4-bromophenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
CID 86584958
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727324
3-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]propanoic acid
CID 14497452
4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline
CID 70336206
1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole
CID 102336319
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole (CID 135065605) is 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole is FC(F)(F)Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is LUVJNMVJPDCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF3N2/c18-12-3-7-15(8-4-12)24-16(11-1-5-13(19)6-2-11)9-14(23-24)10-17(20,21)22/h1-9H,10H2.
What are the key properties of 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole?
1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 415.64 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 135065605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).