methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C20H21F5N4O3 — CID 134224610

IUPACmethyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCOC(=O)N1Cc2[nH]nc(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C20H21F5N4O3/c1-32-19(31)29-8-12-14(9-29)26-27-17(12)18(30)28-6-4-10(5-7-28)11-2-3-13(21)16(22)15(11)20(23,24)25/h2-3,10,18,30H,4-9H2,1H3,(H,26,27)
InChIKeyJZVLNVPBVQGIDK-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.66
Rot. Bonds3

About methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 134224610) has the molecular formula C20H21F5N4O3 and a molecular weight of 460.40 g/mol. Its IUPAC name is methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID134224610
Molecular FormulaC20H21F5N4O3
Molecular Weight460.40 g/mol
Exact Mass460.15
IUPAC Namemethyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCOC(=O)N1Cc2[nH]nc(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C20H21F5N4O3/c1-32-19(31)29-8-12-14(9-29)26-27-17(12)18(30)28-6-4-10(5-7-28)11-2-3-13(21)16(22)15(11)20(23,24)25/h2-3,10,18,30H,4-9H2,1H3,(H,26,27)
InChIKeyJZVLNVPBVQGIDK-UHFFFAOYSA-N
XLogP3.66
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propan-2-ol
CID 67964983
[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol
CID 67964989
2-[5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propan-2-ol
CID 77439849
(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanol
CID 123387571
4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanol
CID 123467729
[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)methanol
CID 123632127
[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 123762623
1-[3-[[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 123790468
Tert-butyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
CID 124036340
[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312342
[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313125
[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313169

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 134224610) is methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is COC(=O)N1Cc2[nH]nc(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.
What is the InChIKey of methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is JZVLNVPBVQGIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4O3/c1-32-19(31)29-8-12-14(9-29)26-27-17(12)18(30)28-6-4-10(5-7-28)11-2-3-13(21)16(22)15(11)20(23,24)25/h2-3,10,18,30H,4-9H2,1H3,(H,26,27).
What are the key properties of methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 460.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 134224610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).