3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole

C12H10IN3 — CID 157423852

IUPAC3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole
SMILESCn1cc(-c2ccc3c(c2)C(I)=NC3)cn1
InChIInChI=1S/C12H10IN3/c1-16-7-10(6-15-16)8-2-3-9-5-14-12(13)11(9)4-8/h2-4,6-7H,5H2,1H3
InChIKeyNHTRDJLVTPMTAH-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.78
Rot. Bonds1

About 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole

3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole (PubChem CID 157423852) has the molecular formula C12H10IN3 and a molecular weight of 323.14 g/mol. Its IUPAC name is 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole.

Molecular Properties

Compound Name3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole
PubChem CID157423852
Molecular FormulaC12H10IN3
Molecular Weight323.14 g/mol
Exact Mass322.99
IUPAC Name3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole
SMILESCn1cc(-c2ccc3c(c2)C(I)=NC3)cn1
InChIInChI=1S/C12H10IN3/c1-16-7-10(6-15-16)8-2-3-9-5-14-12(13)11(9)4-8/h2-4,6-7H,5H2,1H3
InChIKeyNHTRDJLVTPMTAH-UHFFFAOYSA-N
XLogP2.78
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 157070683
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole
CID 90391133
2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 159183455
1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 159477110
3-iodo-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 154973002
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
ethane;1-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 145058420
3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
CID 123423735
1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
CID 158095517
1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
CID 158889981
1'-methyl-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143739831

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole?
The IUPAC name of 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole (CID 157423852) is 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole.
What is the SMILES notation for 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole?
The canonical SMILES for 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole is Cn1cc(-c2ccc3c(c2)C(I)=NC3)cn1.
What is the InChIKey of 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole?
The InChIKey is NHTRDJLVTPMTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3/c1-16-7-10(6-15-16)8-2-3-9-5-14-12(13)11(9)4-8/h2-4,6-7H,5H2,1H3.
What are the key properties of 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole?
3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole has a molecular weight of 323.14 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole is sourced from PubChem (CID 157423852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).