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

C17H12BrCl2N3 — CID 4312427

IUPAC3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESClc1ccc(Cl)c(-n2nc(-c3ccccc3Br)c3c2NCC3)c1
InChIInChI=1S/C17H12BrCl2N3/c18-13-4-2-1-3-11(13)16-12-7-8-21-17(12)23(22-16)15-9-10(19)5-6-14(15)20/h1-6,9,21H,7-8H2
InChIKeyOJWKBBQTPIZFTB-UHFFFAOYSA-N
MW409.11 g/mol
LogP5.58
Rot. Bonds2

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

3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4312427) has the molecular formula C17H12BrCl2N3 and a molecular weight of 409.11 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4312427
Molecular FormulaC17H12BrCl2N3
Molecular Weight409.11 g/mol
Exact Mass406.96
IUPAC Name3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESClc1ccc(Cl)c(-n2nc(-c3ccccc3Br)c3c2NCC3)c1
InChIInChI=1S/C17H12BrCl2N3/c18-13-4-2-1-3-11(13)16-12-7-8-21-17(12)23(22-16)15-9-10(19)5-6-14(15)20/h1-6,9,21H,7-8H2
InChIKeyOJWKBBQTPIZFTB-UHFFFAOYSA-N
XLogP5.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.11
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenyl)-1-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4666311
1-(2,5-dichlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3500540
3-(2-bromophenyl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3427853
3-(2-bromophenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4296912
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4013665
3-(2,5-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3435380
1-(2,4-dichlorophenyl)-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3979622
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3521566
1-(5-chloro-2-methylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4516281
3-(4-bromophenyl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3972534
4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3971026
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4312427) is 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Clc1ccc(Cl)c(-n2nc(-c3ccccc3Br)c3c2NCC3)c1.
What is the InChIKey of 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is OJWKBBQTPIZFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2N3/c18-13-4-2-1-3-11(13)16-12-7-8-21-17(12)23(22-16)15-9-10(19)5-6-14(15)20/h1-6,9,21H,7-8H2.
What are the key properties of 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 409.11 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4312427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).