1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one

C23H29F3N4O2 — CID 137456805

IUPAC1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1Cc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C23H29F3N4O2/c1-14(2)11-20(31)30-12-17-19(13-30)27-28-21(17)22(32)29-9-7-15(8-10-29)16-5-3-4-6-18(16)23(24,25)26/h3-6,14-15,22,32H,7-13H2,1-2H3,(H,27,28)
InChIKeyXNMMSWNPOWDVQA-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.19
Rot. Bonds5

About 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one

1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one (PubChem CID 137456805) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one
PubChem CID137456805
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Name1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1Cc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C23H29F3N4O2/c1-14(2)11-20(31)30-12-17-19(13-30)27-28-21(17)22(32)29-9-7-15(8-10-29)16-5-3-4-6-18(16)23(24,25)26/h3-6,14-15,22,32H,7-13H2,1-2H3,(H,27,28)
InChIKeyXNMMSWNPOWDVQA-UHFFFAOYSA-N
XLogP4.19
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one (CID 137456805) is 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1Cc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one?
The InChIKey is XNMMSWNPOWDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-14(2)11-20(31)30-12-17-19(13-30)27-28-21(17)22(32)29-9-7-15(8-10-29)16-5-3-4-6-18(16)23(24,25)26/h3-6,14-15,22,32H,7-13H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one?
1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one has a molecular weight of 450.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 137456805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).