[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone

C13H13F3N2O2S — CID 2992102

IUPAC[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)12(20)8-4-1-2-5-9(8)17-18(12)11(19)10-6-3-7-21-10/h3,6-8,20H,1-2,4-5H2
InChIKeyNLPZQEDCSUDRJU-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.00
Rot. Bonds1

About [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone

[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 2992102) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
PubChem CID2992102
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)12(20)8-4-1-2-5-9(8)17-18(12)11(19)10-6-3-7-21-10/h3,6-8,20H,1-2,4-5H2
InChIKeyNLPZQEDCSUDRJU-UHFFFAOYSA-N
XLogP3.00
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone (CID 2992102) is [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1N=C2CCCCC2C1(O)C(F)(F)F.
What is the InChIKey of [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is NLPZQEDCSUDRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)12(20)8-4-1-2-5-9(8)17-18(12)11(19)10-6-3-7-21-10/h3,6-8,20H,1-2,4-5H2.
What are the key properties of [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone?
[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 318.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2992102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).