1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one

C9H9F3N2OS — CID 90162702

IUPAC1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nc2c(c1C(F)(F)F)CSC2
InChIInChI=1S/C9H9F3N2OS/c1-5(15)2-14-8(9(10,11)12)6-3-16-4-7(6)13-14/h2-4H2,1H3
InChIKeyBBCZFYCLEVCCOY-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.24
Rot. Bonds2

About 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one

1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one (PubChem CID 90162702) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one
PubChem CID90162702
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nc2c(c1C(F)(F)F)CSC2
InChIInChI=1S/C9H9F3N2OS/c1-5(15)2-14-8(9(10,11)12)6-3-16-4-7(6)13-14/h2-4H2,1H3
InChIKeyBBCZFYCLEVCCOY-UHFFFAOYSA-N
XLogP2.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetate
CID 71185130
Ethyl 2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-1-yl]acetate
CID 90150316
3-(1,1-Difluoroethyl)-1-propan-2-yl-4,6-dihydrothieno[3,4-d]pyrazole
CID 90162086
2-Propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 90162132
1-[3-(Trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]propan-2-one
CID 90162701
1-Propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 90162760
1-Propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole 5,5-dioxide
CID 90162772
1-Methyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 90167679
2-Methyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 90167799
1-Ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole 5,5-dioxide
CID 129129704
3-[[5-(difluoromethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 132051659
3-(Difluoromethyl)-1-methyl-4,6-dihydrothieno[3,4-d]pyrazole
CID 145769738

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one?
The IUPAC name of 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one (CID 90162702) is 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one?
The canonical SMILES for 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one is CC(=O)Cn1nc2c(c1C(F)(F)F)CSC2.
What is the InChIKey of 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one?
The InChIKey is BBCZFYCLEVCCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-5(15)2-14-8(9(10,11)12)6-3-16-4-7(6)13-14/h2-4H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one?
1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one has a molecular weight of 250.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one is sourced from PubChem (CID 90162702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).