3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C23H19F3N4O2 — CID 123793864

IUPAC3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1C(=O)N1Cc2cnn(Cc3ccccc3)c2C1)C(F)(F)F
InChIInChI=1S/C23H19F3N4O2/c1-15(23(24,25)26)32-21-8-7-17(10-27)9-19(21)22(31)29-13-18-11-28-30(20(18)14-29)12-16-5-3-2-4-6-16/h2-9,11,15H,12-14H2,1H3
InChIKeyXHTWYIMBTPXTOE-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.29
Rot. Bonds5

About 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 123793864) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID123793864
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1C(=O)N1Cc2cnn(Cc3ccccc3)c2C1)C(F)(F)F
InChIInChI=1S/C23H19F3N4O2/c1-15(23(24,25)26)32-21-8-7-17(10-27)9-19(21)22(31)29-13-18-11-28-30(20(18)14-29)12-16-5-3-2-4-6-16/h2-9,11,15H,12-14H2,1H3
InChIKeyXHTWYIMBTPXTOE-UHFFFAOYSA-N
XLogP4.29
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 123793864) is 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is CC(Oc1ccc(C#N)cc1C(=O)N1Cc2cnn(Cc3ccccc3)c2C1)C(F)(F)F.
What is the InChIKey of 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is XHTWYIMBTPXTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-15(23(24,25)26)32-21-8-7-17(10-27)9-19(21)22(31)29-13-18-11-28-30(20(18)14-29)12-16-5-3-2-4-6-16/h2-9,11,15H,12-14H2,1H3.
What are the key properties of 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 440.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 123793864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).