3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C18H13BrF3N3 — CID 4983934

IUPAC3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1cccc(-n2nc(-c3ccc(Br)cc3)c3c2NCC3)c1
InChIInChI=1S/C18H13BrF3N3/c19-13-6-4-11(5-7-13)16-15-8-9-23-17(15)25(24-16)14-3-1-2-12(10-14)18(20,21)22/h1-7,10,23H,8-9H2
InChIKeyMIFYXRFZCYKWGQ-UHFFFAOYSA-N
MW408.22 g/mol
LogP5.29
Rot. Bonds2

About 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4983934) has the molecular formula C18H13BrF3N3 and a molecular weight of 408.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4983934
Molecular FormulaC18H13BrF3N3
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Name3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1cccc(-n2nc(-c3ccc(Br)cc3)c3c2NCC3)c1
InChIInChI=1S/C18H13BrF3N3/c19-13-6-4-11(5-7-13)16-15-8-9-23-17(15)25(24-16)14-3-1-2-12(10-14)18(20,21)22/h1-7,10,23H,8-9H2
InChIKeyMIFYXRFZCYKWGQ-UHFFFAOYSA-N
XLogP5.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]aniline
CID 4021325
1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3467099
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3358302
3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565
1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4692337
1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5253118
3-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4020676
1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3908095
3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3995050
1-(3-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4006414
3-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3457758
1,3-bis(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4539869

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4983934) is 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1cccc(-n2nc(-c3ccc(Br)cc3)c3c2NCC3)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is MIFYXRFZCYKWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3/c19-13-6-4-11(5-7-13)16-15-8-9-23-17(15)25(24-16)14-3-1-2-12(10-14)18(20,21)22/h1-7,10,23H,8-9H2.
What are the key properties of 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 408.22 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4983934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).