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

C22H23F3N4O3 — CID 123394279

IUPAC3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1C(=O)N1Cc2cnn(CC3CCOCC3)c2C1)C(F)(F)F
InChIInChI=1S/C22H23F3N4O3/c1-14(22(23,24)25)32-20-3-2-16(9-26)8-18(20)21(30)28-12-17-10-27-29(19(17)13-28)11-15-4-6-31-7-5-15/h2-3,8,10,14-15H,4-7,11-13H2,1H3
InChIKeyVEYFLJOKHDFIPQ-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.67
Rot. Bonds5

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

3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 123394279) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID123394279
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1C(=O)N1Cc2cnn(CC3CCOCC3)c2C1)C(F)(F)F
InChIInChI=1S/C22H23F3N4O3/c1-14(22(23,24)25)32-20-3-2-16(9-26)8-18(20)21(30)28-12-17-10-27-29(19(17)13-28)11-15-4-6-31-7-5-15/h2-3,8,10,14-15H,4-7,11-13H2,1H3
InChIKeyVEYFLJOKHDFIPQ-UHFFFAOYSA-N
XLogP3.67
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 123394279) is 3-[1-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-[1-(oxan-4-ylmethyl)-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(CC3CCOCC3)c2C1)C(F)(F)F.
What is the InChIKey of 3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is VEYFLJOKHDFIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-14(22(23,24)25)32-20-3-2-16(9-26)8-18(20)21(30)28-12-17-10-27-29(19(17)13-28)11-15-4-6-31-7-5-15/h2-3,8,10,14-15H,4-7,11-13H2,1H3.
What are the key properties of 3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 448.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 123394279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).