4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole

C19H18I2N2O4 — CID 10793562

IUPAC4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole
SMILESCOc1cc(I)c(-c2cn[nH]c2-c2cc(OC)c(OC)cc2I)cc1OC
InChIInChI=1S/C19H18I2N2O4/c1-24-15-5-10(13(20)7-17(15)26-3)12-9-22-23-19(12)11-6-16(25-2)18(27-4)8-14(11)21/h5-9H,1-4H3,(H,22,23)
InChIKeyOZEVQPNFZILTOF-UHFFFAOYSA-N
MW592.17 g/mol
LogP4.99
Rot. Bonds6

About 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole

4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole (PubChem CID 10793562) has the molecular formula C19H18I2N2O4 and a molecular weight of 592.17 g/mol. Its IUPAC name is 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole.

Molecular Properties

Compound Name4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole
PubChem CID10793562
Molecular FormulaC19H18I2N2O4
Molecular Weight592.17 g/mol
Exact Mass591.94
IUPAC Name4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole
SMILESCOc1cc(I)c(-c2cn[nH]c2-c2cc(OC)c(OC)cc2I)cc1OC
InChIInChI=1S/C19H18I2N2O4/c1-24-15-5-10(13(20)7-17(15)26-3)12-9-22-23-19(12)11-6-16(25-2)18(27-4)8-14(11)21/h5-9H,1-4H3,(H,22,23)
InChIKeyOZEVQPNFZILTOF-UHFFFAOYSA-N
XLogP4.99
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.17
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole?
The IUPAC name of 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole (CID 10793562) is 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole.
What is the SMILES notation for 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole?
The canonical SMILES for 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole is COc1cc(I)c(-c2cn[nH]c2-c2cc(OC)c(OC)cc2I)cc1OC.
What is the InChIKey of 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole?
The InChIKey is OZEVQPNFZILTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18I2N2O4/c1-24-15-5-10(13(20)7-17(15)26-3)12-9-22-23-19(12)11-6-16(25-2)18(27-4)8-14(11)21/h5-9H,1-4H3,(H,22,23).
What are the key properties of 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole?
4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole has a molecular weight of 592.17 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-iodo-4,5-dimethoxyphenyl)-1H-pyrazole is sourced from PubChem (CID 10793562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).