1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium

C21H19BrF3N2+ — CID 3276398

IUPAC1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium
SMILESFC(F)(F)c1cccc(-c2cc(-c3ccc(Br)cc3)n3[n+]2CCCCC3)c1
InChIInChI=1S/C21H19BrF3N2/c22-18-9-7-15(8-10-18)19-14-20(27-12-3-1-2-11-26(19)27)16-5-4-6-17(13-16)21(23,24)25/h4-10,13-14H,1-3,11-12H2/q+1
InChIKeyPGDHUSVXQPGDBF-UHFFFAOYSA-N
MW436.30 g/mol
LogP6.07
Rot. Bonds2

About 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium

1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium (PubChem CID 3276398) has the molecular formula C21H19BrF3N2+ and a molecular weight of 436.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium
PubChem CID3276398
Molecular FormulaC21H19BrF3N2+
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Name1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium
SMILESFC(F)(F)c1cccc(-c2cc(-c3ccc(Br)cc3)n3[n+]2CCCCC3)c1
InChIInChI=1S/C21H19BrF3N2/c22-18-9-7-15(8-10-18)19-14-20(27-12-3-1-2-11-26(19)27)16-5-4-6-17(13-16)21(23,24)25/h4-10,13-14H,1-3,11-12H2/q+1
InChIKeyPGDHUSVXQPGDBF-UHFFFAOYSA-N
XLogP6.07
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium (CID 3276398) is 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium is FC(F)(F)c1cccc(-c2cc(-c3ccc(Br)cc3)n3[n+]2CCCCC3)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium?
The InChIKey is PGDHUSVXQPGDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N2/c22-18-9-7-15(8-10-18)19-14-20(27-12-3-1-2-11-26(19)27)16-5-4-6-17(13-16)21(23,24)25/h4-10,13-14H,1-3,11-12H2/q+1.
What are the key properties of 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium?
1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium has a molecular weight of 436.30 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium is sourced from PubChem (CID 3276398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).