5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole

C17H11ClFN7O2 — CID 154241077

IUPAC5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnc(-c3cnn(-c4ccc(F)cc4)c3Cl)n2)cc1
InChIInChI=1S/C17H11ClFN7O2/c18-16-15(9-20-25(16)13-7-3-12(19)4-8-13)17-21-23-24(22-17)10-11-1-5-14(6-2-11)26(27)28/h1-9H,10H2
InChIKeyARCNXBOPUMZXGE-UHFFFAOYSA-N
MW399.77 g/mol
LogP3.27
Rot. Bonds5

About 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole

5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (PubChem CID 154241077) has the molecular formula C17H11ClFN7O2 and a molecular weight of 399.77 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
PubChem CID154241077
Molecular FormulaC17H11ClFN7O2
Molecular Weight399.77 g/mol
Exact Mass399.06
IUPAC Name5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnc(-c3cnn(-c4ccc(F)cc4)c3Cl)n2)cc1
InChIInChI=1S/C17H11ClFN7O2/c18-16-15(9-20-25(16)13-7-3-12(19)4-8-13)17-21-23-24(22-17)10-11-1-5-14(6-2-11)26(27)28/h1-9H,10H2
InChIKeyARCNXBOPUMZXGE-UHFFFAOYSA-N
XLogP3.27
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (CID 154241077) is 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.
What is the SMILES notation for 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The canonical SMILES for 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is O=[N+]([O-])c1ccc(Cn2nnc(-c3cnn(-c4ccc(F)cc4)c3Cl)n2)cc1.
What is the InChIKey of 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The InChIKey is ARCNXBOPUMZXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN7O2/c18-16-15(9-20-25(16)13-7-3-12(19)4-8-13)17-21-23-24(22-17)10-11-1-5-14(6-2-11)26(27)28/h1-9H,10H2.
What are the key properties of 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole has a molecular weight of 399.77 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is sourced from PubChem (CID 154241077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).