2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate

C17H17F3N2O2 — CID 94644609

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)15-12(10-21-22-15)8-9-24-16(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,10,14H,3,5,7-9H2,(H,21,22)/t14-/m1/s1
InChIKeyCDHMYMBHDMGMRW-CQSZACIVSA-N
MW338.33 g/mol
LogP3.63
Rot. Bonds4

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 94644609) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID94644609
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)15-12(10-21-22-15)8-9-24-16(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,10,14H,3,5,7-9H2,(H,21,22)/t14-/m1/s1
InChIKeyCDHMYMBHDMGMRW-CQSZACIVSA-N
XLogP3.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 94644609) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate is O=C(OCCc1cn[nH]c1C(F)(F)F)[C@@H]1CCCc2ccccc21.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is CDHMYMBHDMGMRW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c18-17(19,20)15-12(10-21-22-15)8-9-24-16(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,10,14H,3,5,7-9H2,(H,21,22)/t14-/m1/s1.
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 94644609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).