1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole

C9H11F3N2S — CID 121214688

IUPAC1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
SMILESCCn1nc(C(F)(F)F)c2c1CCSC2
InChIInChI=1S/C9H11F3N2S/c1-2-14-7-3-4-15-5-6(7)8(13-14)9(10,11)12/h2-5H2,1H3
InChIKeyYGTNDVLWUIIBHX-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.71
Rot. Bonds1

About 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole

1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole (PubChem CID 121214688) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
PubChem CID121214688
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
SMILESCCn1nc(C(F)(F)F)c2c1CCSC2
InChIInChI=1S/C9H11F3N2S/c1-2-14-7-3-4-15-5-6(7)8(13-14)9(10,11)12/h2-5H2,1H3
InChIKeyYGTNDVLWUIIBHX-UHFFFAOYSA-N
XLogP2.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 12031296
1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridine
CID 45096966
5-tert-butyl-1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 57559211
1-isopropyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 58977163
4,5,6,7-Tetrahydro-1-methyl-3-(trifluoromethyl)pyrazolo-[4,3-c]-pyridine, hydrochloride
CID 69517021
5-ethyl-1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 71029829
1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 71204306
7,7-difluoro-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydro-4H-indazole
CID 71204340
1-isopropyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 82587027
4,5,6,7-Tetrahydro-2-methyl-3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridine
CID 83848209
2-(3-(trifluoromethyl)-6,7-dihydrothiopyrano[4,3-c]pyrazol-1(4H)-yl)acetic acid
CID 86719792
3-(Difluoromethyl)-4,4,7,7-tetrafluoro-1-propyl-5,6-dihydroindazole
CID 89370018

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The IUPAC name of 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole (CID 121214688) is 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole.
What is the SMILES notation for 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The canonical SMILES for 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole is CCn1nc(C(F)(F)F)c2c1CCSC2.
What is the InChIKey of 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The InChIKey is YGTNDVLWUIIBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-2-14-7-3-4-15-5-6(7)8(13-14)9(10,11)12/h2-5H2,1H3.
What are the key properties of 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole has a molecular weight of 236.26 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole is sourced from PubChem (CID 121214688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).