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

C24H23F3N6O2 — CID 19799524

IUPAC2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OCC(F)(F)F)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H23F3N6O2/c1-2-3-6-18-13-21(23(34)35-15-24(25,26)27)30-33(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-28-31-32-29-22/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,28,29,31,32)
InChIKeyQIQFPBSEYOQGCB-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.84
Rot. Bonds9

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

2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate (PubChem CID 19799524) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
PubChem CID19799524
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OCC(F)(F)F)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H23F3N6O2/c1-2-3-6-18-13-21(23(34)35-15-24(25,26)27)30-33(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-28-31-32-29-22/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,28,29,31,32)
InChIKeyQIQFPBSEYOQGCB-UHFFFAOYSA-N
XLogP4.84
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate (CID 19799524) is 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate is CCCCc1cc(C(=O)OCC(F)(F)F)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
The InChIKey is QIQFPBSEYOQGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-2-3-6-18-13-21(23(34)35-15-24(25,26)27)30-33(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-28-31-32-29-22/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,28,29,31,32).
What are the key properties of 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate?
2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate has a molecular weight of 484.48 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19799524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).