ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate

C14H17F3N4O5S — CID 73349583

IUPACethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H17F3N4O5S/c1-2-26-12(22)8-7-18-19-11(8)27(24,25)21-13(23,14(15,16)17)9-5-3-4-6-10(9)20-21/h7,9,23H,2-6H2,1H3,(H,18,19)/t9-,13+/m0/s1
InChIKeyYVWIMSPARQWAJQ-TVQRCGJNSA-N
MW410.37 g/mol
LogP1.39
Rot. Bonds4

About ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate

ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate (PubChem CID 73349583) has the molecular formula C14H17F3N4O5S and a molecular weight of 410.37 g/mol. Its IUPAC name is ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate
PubChem CID73349583
Molecular FormulaC14H17F3N4O5S
Molecular Weight410.37 g/mol
Exact Mass410.09
IUPAC Nameethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H17F3N4O5S/c1-2-26-12(22)8-7-18-19-11(8)27(24,25)21-13(23,14(15,16)17)9-5-3-4-6-10(9)20-21/h7,9,23H,2-6H2,1H3,(H,18,19)/t9-,13+/m0/s1
InChIKeyYVWIMSPARQWAJQ-TVQRCGJNSA-N
XLogP1.39
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate (CID 73349583) is ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate?
The InChIKey is YVWIMSPARQWAJQ-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H17F3N4O5S/c1-2-26-12(22)8-7-18-19-11(8)27(24,25)21-13(23,14(15,16)17)9-5-3-4-6-10(9)20-21/h7,9,23H,2-6H2,1H3,(H,18,19)/t9-,13+/m0/s1.
What are the key properties of ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate has a molecular weight of 410.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 73349583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).