2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile

C28H31IN6O2 — CID 10232596

IUPAC2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1
InChIInChI=1S/C28H31IN6O2/c1-20(36)34-11-10-27-25(19-34)28(21-6-8-23(29)9-7-21)31-35(27)18-24(37)17-32-12-14-33(15-13-32)26-5-3-2-4-22(26)16-30/h2-9,24,37H,10-15,17-19H2,1H3
InChIKeyQSOMURLAWOWKJQ-UHFFFAOYSA-N
MW610.50 g/mol
LogP3.11
Rot. Bonds6

About 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile

2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile (PubChem CID 10232596) has the molecular formula C28H31IN6O2 and a molecular weight of 610.50 g/mol. Its IUPAC name is 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile
PubChem CID10232596
Molecular FormulaC28H31IN6O2
Molecular Weight610.50 g/mol
Exact Mass610.16
IUPAC Name2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1
InChIInChI=1S/C28H31IN6O2/c1-20(36)34-11-10-27-25(19-34)28(21-6-8-23(29)9-7-21)31-35(27)18-24(37)17-32-12-14-33(15-13-32)26-5-3-2-4-22(26)16-30/h2-9,24,37H,10-15,17-19H2,1H3
InChIKeyQSOMURLAWOWKJQ-UHFFFAOYSA-N
XLogP3.11
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile (CID 10232596) is 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile is CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1.
What is the InChIKey of 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The InChIKey is QSOMURLAWOWKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31IN6O2/c1-20(36)34-11-10-27-25(19-34)28(21-6-8-23(29)9-7-21)31-35(27)18-24(37)17-32-12-14-33(15-13-32)26-5-3-2-4-22(26)16-30/h2-9,24,37H,10-15,17-19H2,1H3.
What are the key properties of 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile has a molecular weight of 610.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10232596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).