4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile

C22H17F3N4O2 — CID 118469312

IUPAC4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
SMILESCC(Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)F
InChIInChI=1S/C22H17F3N4O2/c1-13(21(24)25)31-20-7-2-14(9-26)8-18(20)22(30)28-10-15-11-29(27-19(15)12-28)17-5-3-16(23)4-6-17/h2-8,11,13,21H,10,12H2,1H3
InChIKeyDKPYETKUVUMBLA-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.07
Rot. Bonds5

About 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile

4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile (PubChem CID 118469312) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
PubChem CID118469312
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
SMILESCC(Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)F
InChIInChI=1S/C22H17F3N4O2/c1-13(21(24)25)31-20-7-2-14(9-26)8-18(20)22(30)28-10-15-11-29(27-19(15)12-28)17-5-3-16(23)4-6-17/h2-8,11,13,21H,10,12H2,1H3
InChIKeyDKPYETKUVUMBLA-UHFFFAOYSA-N
XLogP4.07
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118478927
[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118478972
3-[2-(5-Fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
CID 118478986
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
CID 118478999
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 118479000
3-(2-Phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile
CID 118479161
4-(Cyclopropylmethoxy)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479222
3-[2-(5-fluoropyridin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479244
GlyT1 Inhibitor 1
CID 118479295
3-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479305
3-[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479316
3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479354

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile?
The IUPAC name of 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile (CID 118469312) is 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile?
The canonical SMILES for 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile is CC(Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)F.
What is the InChIKey of 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile?
The InChIKey is DKPYETKUVUMBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-13(21(24)25)31-20-7-2-14(9-26)8-18(20)22(30)28-10-15-11-29(27-19(15)12-28)17-5-3-16(23)4-6-17/h2-8,11,13,21H,10,12H2,1H3.
What are the key properties of 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile?
4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile has a molecular weight of 426.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 118469312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).