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

C17H12BrCl2N3 — CID 3908095

IUPAC1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESClc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCN3)cc1Cl
InChIInChI=1S/C17H12BrCl2N3/c18-11-2-1-3-12(9-11)23-17-13(6-7-21-17)16(22-23)10-4-5-14(19)15(20)8-10/h1-5,8-9,21H,6-7H2
InChIKeyCTHAEWDNODAACV-UHFFFAOYSA-N
MW409.11 g/mol
LogP5.58
Rot. Bonds2

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

1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3908095) has the molecular formula C17H12BrCl2N3 and a molecular weight of 409.11 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3908095
Molecular FormulaC17H12BrCl2N3
Molecular Weight409.11 g/mol
Exact Mass406.96
IUPAC Name1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESClc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCN3)cc1Cl
InChIInChI=1S/C17H12BrCl2N3/c18-11-2-1-3-12(9-11)23-17-13(6-7-21-17)16(22-23)10-4-5-14(19)15(20)8-10/h1-5,8-9,21H,6-7H2
InChIKeyCTHAEWDNODAACV-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

1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4263647
1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5027276
3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565
1-(3-bromophenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4537765
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3596369
1-(3,4-dichlorophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3663958
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4255056
3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3972232
1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890230
3-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3457758
3-(3-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3310922
3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4983934

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3908095) is 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Clc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCN3)cc1Cl.
What is the InChIKey of 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is CTHAEWDNODAACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2N3/c18-11-2-1-3-12(9-11)23-17-13(6-7-21-17)16(22-23)10-4-5-14(19)15(20)8-10/h1-5,8-9,21H,6-7H2.
What are the key properties of 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(3-bromophenyl)-3-(3,4-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 1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3908095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).