3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid

C18H14BrN3O2 — CID 3972232

IUPAC3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3cccc(Br)c3)c3c2NCC3)c1
InChIInChI=1S/C18H14BrN3O2/c19-13-5-1-3-11(9-13)16-15-7-8-20-17(15)22(21-16)14-6-2-4-12(10-14)18(23)24/h1-6,9-10,20H,7-8H2,(H,23,24)
InChIKeyZJPNKGIVDKZETE-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.97
Rot. Bonds3

About 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid

3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid (PubChem CID 3972232) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
PubChem CID3972232
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3cccc(Br)c3)c3c2NCC3)c1
InChIInChI=1S/C18H14BrN3O2/c19-13-5-1-3-11(9-13)16-15-7-8-20-17(15)22(21-16)14-6-2-4-12(10-14)18(23)24/h1-6,9-10,20H,7-8H2,(H,23,24)
InChIKeyZJPNKGIVDKZETE-UHFFFAOYSA-N
XLogP3.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565
1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3908095
3-(3-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3310922
4-[3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3965962
1-(3-bromophenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4537765
3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 3984061
4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 5204838
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4255056
1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890230
1-(3-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4006414
1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4263647
3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 3436836

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid (CID 3972232) is 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc(-c3cccc(Br)c3)c3c2NCC3)c1.
What is the InChIKey of 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid?
The InChIKey is ZJPNKGIVDKZETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c19-13-5-1-3-11(9-13)16-15-7-8-20-17(15)22(21-16)14-6-2-4-12(10-14)18(23)24/h1-6,9-10,20H,7-8H2,(H,23,24).
What are the key properties of 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid?
3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid has a molecular weight of 384.23 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 3972232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).