5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole

C18H13Cl2IN6O — CID 90033989

IUPAC5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnc(-c3cn(-c4ccc(Cl)cc4Cl)nc3I)n2)cc1
InChIInChI=1S/C18H13Cl2IN6O/c1-28-13-5-2-11(3-6-13)9-27-24-18(22-25-27)14-10-26(23-17(14)21)16-7-4-12(19)8-15(16)20/h2-8,10H,9H2,1H3
InChIKeyRYDIVANSMHADPE-UHFFFAOYSA-N
MW527.15 g/mol
LogP4.49
Rot. Bonds5

About 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole

5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 90033989) has the molecular formula C18H13Cl2IN6O and a molecular weight of 527.15 g/mol. Its IUPAC name is 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
PubChem CID90033989
Molecular FormulaC18H13Cl2IN6O
Molecular Weight527.15 g/mol
Exact Mass525.96
IUPAC Name5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnc(-c3cn(-c4ccc(Cl)cc4Cl)nc3I)n2)cc1
InChIInChI=1S/C18H13Cl2IN6O/c1-28-13-5-2-11(3-6-13)9-27-24-18(22-25-27)14-10-26(23-17(14)21)16-7-4-12(19)8-15(16)20/h2-8,10H,9H2,1H3
InChIKeyRYDIVANSMHADPE-UHFFFAOYSA-N
XLogP4.49
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.15
LogP ≤ 54.49
H-Bond Donors ≤ 50
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 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (CID 90033989) is 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is COc1ccc(Cn2nnc(-c3cn(-c4ccc(Cl)cc4Cl)nc3I)n2)cc1.
What is the InChIKey of 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is RYDIVANSMHADPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2IN6O/c1-28-13-5-2-11(3-6-13)9-27-24-18(22-25-27)14-10-26(23-17(14)21)16-7-4-12(19)8-15(16)20/h2-8,10H,9H2,1H3.
What are the key properties of 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 527.15 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 90033989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).