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

C25H25F3N6O2 — CID 10258828

IUPACethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
SMILESCCCc1nn(CC(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H25F3N6O2/c1-3-7-21-20(22(24(35)36-4-2)34(31-21)15-25(26,27)28)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-29-32-33-30-23/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,29,30,32,33)
InChIKeyYBEKCCYOXUEEQS-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.01
Rot. Bonds9

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

ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate (PubChem CID 10258828) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
PubChem CID10258828
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Nameethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate
SMILESCCCc1nn(CC(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H25F3N6O2/c1-3-7-21-20(22(24(35)36-4-2)34(31-21)15-25(26,27)28)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-29-32-33-30-23/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,29,30,32,33)
InChIKeyYBEKCCYOXUEEQS-UHFFFAOYSA-N
XLogP5.01
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate (CID 10258828) is ethyl 3-propyl-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-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate is CCCc1nn(CC(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate?
The InChIKey is YBEKCCYOXUEEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-3-7-21-20(22(24(35)36-4-2)34(31-21)15-25(26,27)28)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-29-32-33-30-23/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,29,30,32,33).
What are the key properties of ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate?
ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate has a molecular weight of 498.51 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 10258828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).