3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one

C11H14F3N3O — CID 130378123

IUPAC3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
SMILESCC(C)c1n[nH]c2c1CN(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C11H14F3N3O/c1-6(2)10-7-4-17(5-8(7)15-16-10)9(18)3-11(12,13)14/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyMGKWTBVCRMFQLK-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.33
Rot. Bonds2

About 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one

3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one (PubChem CID 130378123) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
PubChem CID130378123
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
SMILESCC(C)c1n[nH]c2c1CN(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C11H14F3N3O/c1-6(2)10-7-4-17(5-8(7)15-16-10)9(18)3-11(12,13)14/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyMGKWTBVCRMFQLK-UHFFFAOYSA-N
XLogP2.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 164630291
5-Acetyl-4,5,6,7-tetrahydro-3-(trifluoromethyl)pyrazolo-[4,3-C]-pyridine
CID 57373291
2-Methyl-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 117684397
3,3,3-Trifluoro-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118489259
3-propan-2-yl-5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole
CID 118489287
3-propan-2-yl-5-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole
CID 118489372
3,3,3-trifluoro-1-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
CID 118491639
3,3,3-Trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118491656
3,3,3-Trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
CID 118491662
3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
CID 118491663
3-methyl-5-(3,3,3-trifluoropropyl)-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazole
CID 118491729
3-methyl-5-(2,2,2-trifluoroethyl)-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazole
CID 118491780

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one (CID 130378123) is 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one is CC(C)c1n[nH]c2c1CN(C(=O)CC(F)(F)F)C2.
What is the InChIKey of 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The InChIKey is MGKWTBVCRMFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-6(2)10-7-4-17(5-8(7)15-16-10)9(18)3-11(12,13)14/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one has a molecular weight of 261.25 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one is sourced from PubChem (CID 130378123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).