1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

C13H11IN2O2 — CID 28976720

IUPAC1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(I)cc2)c2c1CCC2
InChIInChI=1S/C13H11IN2O2/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(15-16)13(17)18/h4-7H,1-3H2,(H,17,18)
InChIKeyLZXQRNZVUGBQRB-UHFFFAOYSA-N
MW354.15 g/mol
LogP2.66
Rot. Bonds2

About 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (PubChem CID 28976720) has the molecular formula C13H11IN2O2 and a molecular weight of 354.15 g/mol. Its IUPAC name is 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
PubChem CID28976720
Molecular FormulaC13H11IN2O2
Molecular Weight354.15 g/mol
Exact Mass353.99
IUPAC Name1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(I)cc2)c2c1CCC2
InChIInChI=1S/C13H11IN2O2/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(15-16)13(17)18/h4-7H,1-3H2,(H,17,18)
InChIKeyLZXQRNZVUGBQRB-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771372
1-naphthalen-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974030
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 107607130
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802
1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 62812163
1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16773246
1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16771623
1-quinolin-6-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 62635467
1-(3-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 16777598
1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 62812164
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (CID 28976720) is 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(I)cc2)c2c1CCC2.
What is the InChIKey of 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The InChIKey is LZXQRNZVUGBQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O2/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(15-16)13(17)18/h4-7H,1-3H2,(H,17,18).
What are the key properties of 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid has a molecular weight of 354.15 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 28976720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).