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

C16H16F3N3O2 — CID 155960491

IUPAC1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C(=O)N1Cc2[nH]ncc2C1CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O2/c1-9(10-2-4-11(5-3-10)16(17,18)19)15(24)22-7-13-12(6-20-21-13)14(22)8-23/h2-6,9,14,23H,7-8H2,1H3,(H,20,21)
InChIKeyYUIWURUUXDYVQM-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.61
Rot. Bonds3

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

1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 155960491) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID155960491
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C(=O)N1Cc2[nH]ncc2C1CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O2/c1-9(10-2-4-11(5-3-10)16(17,18)19)15(24)22-7-13-12(6-20-21-13)14(22)8-23/h2-6,9,14,23H,7-8H2,1H3,(H,20,21)
InChIKeyYUIWURUUXDYVQM-UHFFFAOYSA-N
XLogP2.61
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one (CID 155960491) is 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one is CC(C(=O)N1Cc2[nH]ncc2C1CO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is YUIWURUUXDYVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-9(10-2-4-11(5-3-10)16(17,18)19)15(24)22-7-13-12(6-20-21-13)14(22)8-23/h2-6,9,14,23H,7-8H2,1H3,(H,20,21).
What are the key properties of 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one?
1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 339.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 155960491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).