1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C25H22BrN3 — CID 5025539

IUPAC1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESBrc1ccccc1-n1nc(CC(c2ccccc2)c2ccccc2)c2c1NCC2
InChIInChI=1S/C25H22BrN3/c26-22-13-7-8-14-24(22)29-25-20(15-16-27-25)23(28-29)17-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,21,27H,15-17H2
InChIKeyUCCBMFSQFIYFDM-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.98
Rot. Bonds5

About 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 5025539) has the molecular formula C25H22BrN3 and a molecular weight of 444.38 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID5025539
Molecular FormulaC25H22BrN3
Molecular Weight444.38 g/mol
Exact Mass443.10
IUPAC Name1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESBrc1ccccc1-n1nc(CC(c2ccccc2)c2ccccc2)c2c1NCC2
InChIInChI=1S/C25H22BrN3/c26-22-13-7-8-14-24(22)29-25-20(15-16-27-25)23(28-29)17-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,21,27H,15-17H2
InChIKeyUCCBMFSQFIYFDM-UHFFFAOYSA-N
XLogP5.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 5025539) is 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Brc1ccccc1-n1nc(CC(c2ccccc2)c2ccccc2)c2c1NCC2.
What is the InChIKey of 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is UCCBMFSQFIYFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3/c26-22-13-7-8-14-24(22)29-25-20(15-16-27-25)23(28-29)17-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,21,27H,15-17H2.
What are the key properties of 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 444.38 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 5025539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).