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

C17H10Cl2IN7O2 — CID 90030130

IUPAC5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnc(-c3cn(-c4ccc(Cl)c(Cl)c4)nc3I)n2)cc1
InChIInChI=1S/C17H10Cl2IN7O2/c18-14-6-5-12(7-15(14)19)25-9-13(16(20)22-25)17-21-24-26(23-17)8-10-1-3-11(4-2-10)27(28)29/h1-7,9H,8H2
InChIKeyUFXCEHACDSUDKW-UHFFFAOYSA-N
MW542.12 g/mol
LogP4.39
Rot. Bonds5

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

5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (PubChem CID 90030130) has the molecular formula C17H10Cl2IN7O2 and a molecular weight of 542.12 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
PubChem CID90030130
Molecular FormulaC17H10Cl2IN7O2
Molecular Weight542.12 g/mol
Exact Mass540.93
IUPAC Name5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnc(-c3cn(-c4ccc(Cl)c(Cl)c4)nc3I)n2)cc1
InChIInChI=1S/C17H10Cl2IN7O2/c18-14-6-5-12(7-15(14)19)25-9-13(16(20)22-25)17-21-24-26(23-17)8-10-1-3-11(4-2-10)27(28)29/h1-7,9H,8H2
InChIKeyUFXCEHACDSUDKW-UHFFFAOYSA-N
XLogP4.39
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.12
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90033989
5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90029820
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole
CID 90029105
2-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7465665
5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90033907
2-[3-(3,4-dichlorophenyl)-1-(3-nitrophenyl)pyrazol-4-yl]acetamide
CID 11132930
2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1129870
3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16538426
5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole
CID 121406219
4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90029301
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (CID 90030130) is 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is O=[N+]([O-])c1ccc(Cn2nnc(-c3cn(-c4ccc(Cl)c(Cl)c4)nc3I)n2)cc1.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The InChIKey is UFXCEHACDSUDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2IN7O2/c18-14-6-5-12(7-15(14)19)25-9-13(16(20)22-25)17-21-24-26(23-17)8-10-1-3-11(4-2-10)27(28)29/h1-7,9H,8H2.
What are the key properties of 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole has a molecular weight of 542.12 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is sourced from PubChem (CID 90030130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).