1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C19H18IN3O — CID 3586899

IUPAC1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCCOc1ccccc1-n1nc(-c2ccccc2I)c2c1NCC2
InChIInChI=1S/C19H18IN3O/c1-2-24-17-10-6-5-9-16(17)23-19-14(11-12-21-19)18(22-23)13-7-3-4-8-15(13)20/h3-10,21H,2,11-12H2,1H3
InChIKeyKPNCVVNKZCUALT-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.51
Rot. Bonds4

About 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3586899) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3586899
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCCOc1ccccc1-n1nc(-c2ccccc2I)c2c1NCC2
InChIInChI=1S/C19H18IN3O/c1-2-24-17-10-6-5-9-16(17)23-19-14(11-12-21-19)18(22-23)13-7-3-4-8-15(13)20/h3-10,21H,2,11-12H2,1H3
InChIKeyKPNCVVNKZCUALT-UHFFFAOYSA-N
XLogP4.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3488502
3-(2,6-dichlorophenyl)-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4269237
1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5146025
1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4223361
3-butyl-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3663559
1-(2-ethoxyphenyl)-3-(methoxymethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3945646
3-(2-chloro-4-fluorophenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4573265
3-cyclohexyl-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4017946
3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3336255
3-(2,3-dimethoxyphenyl)-1-(2-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3663955
1-(2-ethoxyphenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039890
3-(2,4-difluorophenyl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4235305

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3586899) is 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is CCOc1ccccc1-n1nc(-c2ccccc2I)c2c1NCC2.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is KPNCVVNKZCUALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O/c1-2-24-17-10-6-5-9-16(17)23-19-14(11-12-21-19)18(22-23)13-7-3-4-8-15(13)20/h3-10,21H,2,11-12H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 431.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3586899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).