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

C17H13BrIN3 — CID 3995050

IUPAC3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESBrc1ccc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)cc1
InChIInChI=1S/C17H13BrIN3/c18-12-3-1-11(2-4-12)16-15-9-10-20-17(15)22(21-16)14-7-5-13(19)6-8-14/h1-8,20H,9-10H2
InChIKeyMFGJJLFBJICSHD-UHFFFAOYSA-N
MW466.12 g/mol
LogP4.87
Rot. Bonds2

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

3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3995050) has the molecular formula C17H13BrIN3 and a molecular weight of 466.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3995050
Molecular FormulaC17H13BrIN3
Molecular Weight466.12 g/mol
Exact Mass464.93
IUPAC Name3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESBrc1ccc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)cc1
InChIInChI=1S/C17H13BrIN3/c18-12-3-1-11(2-4-12)16-15-9-10-20-17(15)22(21-16)14-7-5-13(19)6-8-14/h1-8,20H,9-10H2
InChIKeyMFGJJLFBJICSHD-UHFFFAOYSA-N
XLogP4.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.12
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-iodophenyl)-3-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5198325
3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3652322
3-(4-iodophenyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4563012
3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
3-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3457758
3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3249859
3-(3-fluorophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3574802
4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 5027376
1-(4-bromophenyl)-3-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4645371
3-(4-bromophenyl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3972534
3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 3915467

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3995050) is 3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Brc1ccc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is MFGJJLFBJICSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrIN3/c18-12-3-1-11(2-4-12)16-15-9-10-20-17(15)22(21-16)14-7-5-13(19)6-8-14/h1-8,20H,9-10H2.
What are the key properties of 3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 466.12 g/mol, XLogP of 4.87, 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-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3995050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).