4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile

C22H19FN4O — CID 170421662

IUPAC4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
SMILESCC(C)Cc1[nH]nc2c1C(c1ccc(F)cc1)N(c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C22H19FN4O/c1-13(2)11-18-19-20(26-25-18)22(28)27(17-9-3-14(12-24)4-10-17)21(19)15-5-7-16(23)8-6-15/h3-10,13,21H,11H2,1-2H3,(H,25,26)
InChIKeyAYTPBVZIWPMQRM-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.37
Rot. Bonds4

About 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile

4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile (PubChem CID 170421662) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
PubChem CID170421662
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
SMILESCC(C)Cc1[nH]nc2c1C(c1ccc(F)cc1)N(c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C22H19FN4O/c1-13(2)11-18-19-20(26-25-18)22(28)27(17-9-3-14(12-24)4-10-17)21(19)15-5-7-16(23)8-6-15/h3-10,13,21H,11H2,1-2H3,(H,25,26)
InChIKeyAYTPBVZIWPMQRM-UHFFFAOYSA-N
XLogP4.37
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile (CID 170421662) is 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile is CC(C)Cc1[nH]nc2c1C(c1ccc(F)cc1)N(c1ccc(C#N)cc1)C2=O.
What is the InChIKey of 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?
The InChIKey is AYTPBVZIWPMQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-13(2)11-18-19-20(26-25-18)22(28)27(17-9-3-14(12-24)4-10-17)21(19)15-5-7-16(23)8-6-15/h3-10,13,21H,11H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?
4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile has a molecular weight of 374.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 170421662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).