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

C20H20N4O2 — CID 5204838

IUPAC4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCN(C)c1cccc(-c2nn(-c3ccc(C(=O)O)cc3)c3c2CCN3)c1
InChIInChI=1S/C20H20N4O2/c1-23(2)16-5-3-4-14(12-16)18-17-10-11-21-19(17)24(22-18)15-8-6-13(7-9-15)20(25)26/h3-9,12,21H,10-11H2,1-2H3,(H,25,26)
InChIKeyPMUTZLUECHXLOB-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.27
Rot. Bonds4

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

4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid (PubChem CID 5204838) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
PubChem CID5204838
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
SMILESCN(C)c1cccc(-c2nn(-c3ccc(C(=O)O)cc3)c3c2CCN3)c1
InChIInChI=1S/C20H20N4O2/c1-23(2)16-5-3-4-14(12-16)18-17-10-11-21-19(17)24(22-18)15-8-6-13(7-9-15)20(25)26/h3-9,12,21H,10-11H2,1-2H3,(H,25,26)
InChIKeyPMUTZLUECHXLOB-UHFFFAOYSA-N
XLogP3.27
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 3915467
4-[3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3965962
3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 3964093
3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3972232
4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 4028506
3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565
3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
CID 3954230
4-[1-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 4264880
4-(3-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl)benzoic acid
CID 3676232
1,3-bis(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4539869
N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
CID 4676140
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4642019

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid (CID 5204838) is 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid is CN(C)c1cccc(-c2nn(-c3ccc(C(=O)O)cc3)c3c2CCN3)c1.
What is the InChIKey of 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid?
The InChIKey is PMUTZLUECHXLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-23(2)16-5-3-4-14(12-16)18-17-10-11-21-19(17)24(22-18)15-8-6-13(7-9-15)20(25)26/h3-9,12,21H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid?
4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5204838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).