[5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol

C22H29F3N4O — CID 137456731

IUPAC[5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCC(C)CN1Cc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C22H29F3N4O/c1-14(2)11-28-12-17-19(13-28)26-27-20(17)21(30)29-9-7-15(8-10-29)16-5-3-4-6-18(16)22(23,24)25/h3-6,14-15,21,30H,7-13H2,1-2H3,(H,26,27)
InChIKeyFGPVHYGBQSQVFV-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.27
Rot. Bonds5

About [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol

[5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (PubChem CID 137456731) has the molecular formula C22H29F3N4O and a molecular weight of 422.50 g/mol. Its IUPAC name is [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol.

Molecular Properties

Compound Name[5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
PubChem CID137456731
Molecular FormulaC22H29F3N4O
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name[5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCC(C)CN1Cc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C22H29F3N4O/c1-14(2)11-28-12-17-19(13-28)26-27-20(17)21(30)29-9-7-15(8-10-29)16-5-3-4-6-18(16)22(23,24)25/h3-6,14-15,21,30H,7-13H2,1-2H3,(H,26,27)
InChIKeyFGPVHYGBQSQVFV-UHFFFAOYSA-N
XLogP4.27
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The IUPAC name of [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (CID 137456731) is [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol.
What is the SMILES notation for [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The canonical SMILES for [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is CC(C)CN1Cc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The InChIKey is FGPVHYGBQSQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O/c1-14(2)11-28-12-17-19(13-28)26-27-20(17)21(30)29-9-7-15(8-10-29)16-5-3-4-6-18(16)22(23,24)25/h3-6,14-15,21,30H,7-13H2,1-2H3,(H,26,27).
What are the key properties of [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
[5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol has a molecular weight of 422.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is sourced from PubChem (CID 137456731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).