1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H34IN5O3 — CID 10167901

IUPAC1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIInChI=1S/C28H34IN5O3/c1-20(35)33-12-11-25-24(19-33)28(21-7-9-22(29)10-8-21)30-34(25)18-23(36)17-31-13-15-32(16-14-31)26-5-3-4-6-27(26)37-2/h3-10,23,36H,11-19H2,1-2H3
InChIKeyUOANLNCCXWZSES-UHFFFAOYSA-N
MW615.52 g/mol
LogP3.25
Rot. Bonds7

About 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10167901) has the molecular formula C28H34IN5O3 and a molecular weight of 615.52 g/mol. Its IUPAC name is 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID10167901
Molecular FormulaC28H34IN5O3
Molecular Weight615.52 g/mol
Exact Mass615.17
IUPAC Name1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIInChI=1S/C28H34IN5O3/c1-20(35)33-12-11-25-24(19-33)28(21-7-9-22(29)10-8-21)30-34(25)18-23(36)17-31-13-15-32(16-14-31)26-5-3-4-6-27(26)37-2/h3-10,23,36H,11-19H2,1-2H3
InChIKeyUOANLNCCXWZSES-UHFFFAOYSA-N
XLogP3.25
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.52
LogP ≤ 53.25
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 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10167901) is 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is COc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(C)=O)C3)CC1.
What is the InChIKey of 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is UOANLNCCXWZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34IN5O3/c1-20(35)33-12-11-25-24(19-33)28(21-7-9-22(29)10-8-21)30-34(25)18-23(36)17-31-13-15-32(16-14-31)26-5-3-4-6-27(26)37-2/h3-10,23,36H,11-19H2,1-2H3.
What are the key properties of 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 615.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10167901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).