2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one

C22H22FN3O — CID 73441291

IUPAC2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)Cc1c2c(nn1Cc1ccccc1)C(=O)NC2c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O/c1-14(2)12-18-19-20(16-8-10-17(23)11-9-16)24-22(27)21(19)25-26(18)13-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H,24,27)
InChIKeyMPYGPNBYFUSKPK-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.10
Rot. Bonds5

About 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one

2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 73441291) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID73441291
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)Cc1c2c(nn1Cc1ccccc1)C(=O)NC2c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O/c1-14(2)12-18-19-20(16-8-10-17(23)11-9-16)24-22(27)21(19)25-26(18)13-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H,24,27)
InChIKeyMPYGPNBYFUSKPK-UHFFFAOYSA-N
XLogP4.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 73441291) is 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)Cc1c2c(nn1Cc1ccccc1)C(=O)NC2c1ccc(F)cc1.
What is the InChIKey of 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is MPYGPNBYFUSKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-14(2)12-18-19-20(16-8-10-17(23)11-9-16)24-22(27)21(19)25-26(18)13-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H,24,27).
What are the key properties of 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one?
2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 363.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 73441291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).