3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline

C19H19IN4 — CID 3915467

IUPAC3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)c1
InChIInChI=1S/C19H19IN4/c1-23(2)16-5-3-4-13(12-16)18-17-10-11-21-19(17)24(22-18)15-8-6-14(20)7-9-15/h3-9,12,21H,10-11H2,1-2H3
InChIKeyGHHMHSKWMXCDTH-UHFFFAOYSA-N
MW430.29 g/mol
LogP4.18
Rot. Bonds3

About 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline

3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 3915467) has the molecular formula C19H19IN4 and a molecular weight of 430.29 g/mol. Its IUPAC name is 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
PubChem CID3915467
Molecular FormulaC19H19IN4
Molecular Weight430.29 g/mol
Exact Mass430.07
IUPAC Name3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)c1
InChIInChI=1S/C19H19IN4/c1-23(2)16-5-3-4-13(12-16)18-17-10-11-21-19(17)24(22-18)15-8-6-14(20)7-9-15/h3-9,12,21H,10-11H2,1-2H3
InChIKeyGHHMHSKWMXCDTH-UHFFFAOYSA-N
XLogP4.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline (CID 3915467) is 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline is CN(C)c1cccc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)c1.
What is the InChIKey of 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is GHHMHSKWMXCDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4/c1-23(2)16-5-3-4-13(12-16)18-17-10-11-21-19(17)24(22-18)15-8-6-14(20)7-9-15/h3-9,12,21H,10-11H2,1-2H3.
What are the key properties of 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline?
3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 430.29 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 3915467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).