4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one

C28H29F3N4O2 — CID 134803707

IUPAC4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCN(Cc3cccc(OC(F)(F)F)c3)CC1)C2=O
InChIInChI=1S/C28H29F3N4O2/c1-18-24-25(20-10-11-20)34(27(36)26(24)35(32-18)22-7-3-2-4-8-22)21-12-14-33(15-13-21)17-19-6-5-9-23(16-19)37-28(29,30)31/h2-9,16,20-21,25H,10-15,17H2,1H3
InChIKeyXAQQMKVFYFBORD-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.65
Rot. Bonds6

About 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one

4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134803707) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134803707
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCN(Cc3cccc(OC(F)(F)F)c3)CC1)C2=O
InChIInChI=1S/C28H29F3N4O2/c1-18-24-25(20-10-11-20)34(27(36)26(24)35(32-18)22-7-3-2-4-8-22)21-12-14-33(15-13-21)17-19-6-5-9-23(16-19)37-28(29,30)31/h2-9,16,20-21,25H,10-15,17H2,1H3
InChIKeyXAQQMKVFYFBORD-UHFFFAOYSA-N
XLogP5.65
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134803707) is 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCN(Cc3cccc(OC(F)(F)F)c3)CC1)C2=O.
What is the InChIKey of 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XAQQMKVFYFBORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-18-24-25(20-10-11-20)34(27(36)26(24)35(32-18)22-7-3-2-4-8-22)21-12-14-33(15-13-21)17-19-6-5-9-23(16-19)37-28(29,30)31/h2-9,16,20-21,25H,10-15,17H2,1H3.
What are the key properties of 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 510.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-methyl-1-phenyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134803707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).