ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole

C9H13F3N2O — CID 162530657

IUPACethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESCC.FC(F)(F)c1n[nH]c2c1CCOC2
InChIInChI=1S/C7H7F3N2O.C2H6/c8-7(9,10)6-4-1-2-13-3-5(4)11-12-6;1-2/h1-3H2,(H,11,12);1-2H3
InChIKeyOEFHSTXQZMTEEY-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.53
Rot. Bonds

About ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole

ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (PubChem CID 162530657) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.

Molecular Properties

Compound Nameethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
PubChem CID162530657
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Nameethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESCC.FC(F)(F)c1n[nH]c2c1CCOC2
InChIInChI=1S/C7H7F3N2O.C2H6/c8-7(9,10)6-4-1-2-13-3-5(4)11-12-6;1-2/h1-3H2,(H,11,12);1-2H3
InChIKeyOEFHSTXQZMTEEY-UHFFFAOYSA-N
XLogP2.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The IUPAC name of ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (CID 162530657) is ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.
What is the SMILES notation for ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The canonical SMILES for ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is CC.FC(F)(F)c1n[nH]c2c1CCOC2.
What is the InChIKey of ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The InChIKey is OEFHSTXQZMTEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O.C2H6/c8-7(9,10)6-4-1-2-13-3-5(4)11-12-6;1-2/h1-3H2,(H,11,12);1-2H3.
What are the key properties of ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is sourced from PubChem (CID 162530657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).