5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole

C18H13Cl2FN6O — CID 25152876

IUPAC5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole
SMILESCOc1ccc(-n2cc(Cc3nn[nH]n3)c(-c3ccc(Cl)c(F)c3)n2)cc1Cl
InChIInChI=1S/C18H13Cl2FN6O/c1-28-16-5-3-12(8-14(16)20)27-9-11(7-17-22-25-26-23-17)18(24-27)10-2-4-13(19)15(21)6-10/h2-6,8-9H,7H2,1H3,(H,22,23,25,26)
InChIKeyWMGBEACXVDEIJT-UHFFFAOYSA-N
MW419.25 g/mol
LogP4.10
Rot. Bonds5

About 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole

5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole (PubChem CID 25152876) has the molecular formula C18H13Cl2FN6O and a molecular weight of 419.25 g/mol. Its IUPAC name is 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole
PubChem CID25152876
Molecular FormulaC18H13Cl2FN6O
Molecular Weight419.25 g/mol
Exact Mass418.05
IUPAC Name5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole
SMILESCOc1ccc(-n2cc(Cc3nn[nH]n3)c(-c3ccc(Cl)c(F)c3)n2)cc1Cl
InChIInChI=1S/C18H13Cl2FN6O/c1-28-16-5-3-12(8-14(16)20)27-9-11(7-17-22-25-26-23-17)18(24-27)10-2-4-13(19)15(21)6-10/h2-6,8-9H,7H2,1H3,(H,22,23,25,26)
InChIKeyWMGBEACXVDEIJT-UHFFFAOYSA-N
XLogP4.10
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole (CID 25152876) is 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole is COc1ccc(-n2cc(Cc3nn[nH]n3)c(-c3ccc(Cl)c(F)c3)n2)cc1Cl.
What is the InChIKey of 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole?
The InChIKey is WMGBEACXVDEIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN6O/c1-28-16-5-3-12(8-14(16)20)27-9-11(7-17-22-25-26-23-17)18(24-27)10-2-4-13(19)15(21)6-10/h2-6,8-9H,7H2,1H3,(H,22,23,25,26).
What are the key properties of 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole?
5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole has a molecular weight of 419.25 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]methyl]-2H-tetrazole is sourced from PubChem (CID 25152876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).