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

C22H15ClF4N4O2 — CID 118472609

IUPAC2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F
InChIInChI=1S/C22H15ClF4N4O2/c1-12(22(25,26)27)33-18-7-2-13(8-28)20(23)19(18)21(32)30-9-14-10-31(29-17(14)11-30)16-5-3-15(24)4-6-16/h2-7,10,12H,9,11H2,1H3
InChIKeyCAMLHMXCUPFVFV-UHFFFAOYSA-N
MW478.83 g/mol
LogP5.02
Rot. Bonds4

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

2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118472609) has the molecular formula C22H15ClF4N4O2 and a molecular weight of 478.83 g/mol. Its IUPAC name is 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID118472609
Molecular FormulaC22H15ClF4N4O2
Molecular Weight478.83 g/mol
Exact Mass478.08
IUPAC Name2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F
InChIInChI=1S/C22H15ClF4N4O2/c1-12(22(25,26)27)33-18-7-2-13(8-28)20(23)19(18)21(32)30-9-14-10-31(29-17(14)11-30)16-5-3-15(24)4-6-16/h2-7,10,12H,9,11H2,1H3
InChIKeyCAMLHMXCUPFVFV-UHFFFAOYSA-N
XLogP5.02
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-3-[2-(5-fluoropyridin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118478962
3-[2-(5-Fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
CID 118478986
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
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
3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479440
4-(1,1-Difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118469312
2-Chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 118469447
2-fluoro-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 118469508

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118472609) is 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is CC(Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F.
What is the InChIKey of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is CAMLHMXCUPFVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4O2/c1-12(22(25,26)27)33-18-7-2-13(8-28)20(23)19(18)21(32)30-9-14-10-31(29-17(14)11-30)16-5-3-15(24)4-6-16/h2-7,10,12H,9,11H2,1H3.
What are the key properties of 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 478.83 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118472609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).