3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C21H21F3N4O2 — CID 118479440

IUPAC3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIInChI=1S/C21H21F3N4O2/c1-13(21(22,23)24)30-19-7-6-14(9-25)8-17(19)20(29)27-10-15-11-28(26-18(15)12-27)16-4-2-3-5-16/h6-8,11,13,16H,2-5,10,12H2,1H3/t13-/m0/s1
InChIKeyDSCZITNNZITYPG-ZDUSSCGKSA-N
MW418.42 g/mol
LogP4.36
Rot. Bonds4

About 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118479440) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID118479440
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIInChI=1S/C21H21F3N4O2/c1-13(21(22,23)24)30-19-7-6-14(9-25)8-17(19)20(29)27-10-15-11-28(26-18(15)12-27)16-4-2-3-5-16/h6-8,11,13,16H,2-5,10,12H2,1H3/t13-/m0/s1
InChIKeyDSCZITNNZITYPG-ZDUSSCGKSA-N
XLogP4.36
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118479440) is 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F.
What is the InChIKey of 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is DSCZITNNZITYPG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13(21(22,23)24)30-19-7-6-14(9-25)8-17(19)20(29)27-10-15-11-28(26-18(15)12-27)16-4-2-3-5-16/h6-8,11,13,16H,2-5,10,12H2,1H3/t13-/m0/s1.
What are the key properties of 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 418.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118479440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).