1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine

C18H12Cl2F3N7 — CID 68582647

IUPAC1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine
SMILESFC(F)(F)c1cc(CNc2nnnn2-c2cccc(Cl)c2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C18H12Cl2F3N7/c19-13-7-4-8-14(16(13)20)30-17(25-27-28-30)24-10-12-9-15(18(21,22)23)26-29(12)11-5-2-1-3-6-11/h1-9H,10H2,(H,24,25,28)
InChIKeyCJEWSRKBIODACA-UHFFFAOYSA-N
MW454.24 g/mol
LogP4.79
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine

1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine (PubChem CID 68582647) has the molecular formula C18H12Cl2F3N7 and a molecular weight of 454.24 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine
PubChem CID68582647
Molecular FormulaC18H12Cl2F3N7
Molecular Weight454.24 g/mol
Exact Mass453.05
IUPAC Name1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine
SMILESFC(F)(F)c1cc(CNc2nnnn2-c2cccc(Cl)c2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C18H12Cl2F3N7/c19-13-7-4-8-14(16(13)20)30-17(25-27-28-30)24-10-12-9-15(18(21,22)23)26-29(12)11-5-2-1-3-6-11/h1-9H,10H2,(H,24,25,28)
InChIKeyCJEWSRKBIODACA-UHFFFAOYSA-N
XLogP4.79
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine?
The IUPAC name of 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine (CID 68582647) is 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine?
The canonical SMILES for 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine is FC(F)(F)c1cc(CNc2nnnn2-c2cccc(Cl)c2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine?
The InChIKey is CJEWSRKBIODACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N7/c19-13-7-4-8-14(16(13)20)30-17(25-27-28-30)24-10-12-9-15(18(21,22)23)26-29(12)11-5-2-1-3-6-11/h1-9H,10H2,(H,24,25,28).
What are the key properties of 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine?
1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine has a molecular weight of 454.24 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-N-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]tetrazol-5-amine is sourced from PubChem (CID 68582647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).