3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile

C22H20N4O2 — CID 118479161

IUPAC3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1
InChIInChI=1S/C22H20N4O2/c1-15(2)28-21-9-8-16(11-23)10-19(21)22(27)25-12-17-13-26(24-20(17)14-25)18-6-4-3-5-7-18/h3-10,13,15H,12,14H2,1-2H3
InChIKeyLGQMKDJDLRJGMM-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.69
Rot. Bonds4

About 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile

3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile (PubChem CID 118479161) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile
PubChem CID118479161
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1
InChIInChI=1S/C22H20N4O2/c1-15(2)28-21-9-8-16(11-23)10-19(21)22(27)25-12-17-13-26(24-20(17)14-25)18-6-4-3-5-7-18/h3-10,13,15H,12,14H2,1-2H3
InChIKeyLGQMKDJDLRJGMM-UHFFFAOYSA-N
XLogP3.69
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile?
The IUPAC name of 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile (CID 118479161) is 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1.
What is the InChIKey of 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile?
The InChIKey is LGQMKDJDLRJGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15(2)28-21-9-8-16(11-23)10-19(21)22(27)25-12-17-13-26(24-20(17)14-25)18-6-4-3-5-7-18/h3-10,13,15H,12,14H2,1-2H3.
What are the key properties of 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile?
3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile has a molecular weight of 372.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118479161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).