ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate

C26H27F3N6O2 — CID 14971689

IUPACethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
SMILESCCCCc1nn(CC(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H27F3N6O2/c1-3-5-10-22-21(23(25(36)37-4-2)35(32-22)16-26(27,28)29)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-30-33-34-31-24/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,30,31,33,34)
InChIKeyCEWWPRZYORVDDT-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.40
Rot. Bonds10

About ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate

ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate (PubChem CID 14971689) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
PubChem CID14971689
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Nameethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
SMILESCCCCc1nn(CC(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H27F3N6O2/c1-3-5-10-22-21(23(25(36)37-4-2)35(32-22)16-26(27,28)29)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-30-33-34-31-24/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,30,31,33,34)
InChIKeyCEWWPRZYORVDDT-UHFFFAOYSA-N
XLogP5.40
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate (CID 14971689) is ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate is CCCCc1nn(CC(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate?
The InChIKey is CEWWPRZYORVDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-3-5-10-22-21(23(25(36)37-4-2)35(32-22)16-26(27,28)29)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-30-33-34-31-24/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,30,31,33,34).
What are the key properties of ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate?
ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 14971689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).