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

C17H12BrClFN3 — CID 3259987

IUPAC1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-c2nn(-c3ccccc3Br)c3c2CCN3)c(Cl)c1
InChIInChI=1S/C17H12BrClFN3/c18-13-3-1-2-4-15(13)23-17-12(7-8-21-17)16(22-23)11-6-5-10(20)9-14(11)19/h1-6,9,21H,7-8H2
InChIKeyWSWZRNOUXUXIGO-UHFFFAOYSA-N
MW392.66 g/mol
LogP5.06
Rot. Bonds2

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

1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3259987) has the molecular formula C17H12BrClFN3 and a molecular weight of 392.66 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3259987
Molecular FormulaC17H12BrClFN3
Molecular Weight392.66 g/mol
Exact Mass390.99
IUPAC Name1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-c2nn(-c3ccccc3Br)c3c2CCN3)c(Cl)c1
InChIInChI=1S/C17H12BrClFN3/c18-13-3-1-2-4-15(13)23-17-12(7-8-21-17)16(22-23)11-6-5-10(20)9-14(11)19/h1-6,9,21H,7-8H2
InChIKeyWSWZRNOUXUXIGO-UHFFFAOYSA-N
XLogP5.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3259987) is 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Fc1ccc(-c2nn(-c3ccccc3Br)c3c2CCN3)c(Cl)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is WSWZRNOUXUXIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3/c18-13-3-1-2-4-15(13)23-17-12(7-8-21-17)16(22-23)11-6-5-10(20)9-14(11)19/h1-6,9,21H,7-8H2.
What are the key properties of 1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 392.66 g/mol, XLogP of 5.06, 2 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-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3259987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).