3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile

C22H16F4N4O3 — CID 118478917

IUPAC3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCOc1c(C#N)ccc(OCC(F)(F)F)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1
InChIInChI=1S/C22H16F4N4O3/c1-32-20-13(8-27)2-7-18(33-12-22(24,25)26)19(20)21(31)29-9-14-10-30(28-17(14)11-29)16-5-3-15(23)4-6-16/h2-7,10H,9,11-12H2,1H3
InChIKeySJUQWGOGAIDCHH-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.99
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile

3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 118478917) has the molecular formula C22H16F4N4O3 and a molecular weight of 460.39 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID118478917
Molecular FormulaC22H16F4N4O3
Molecular Weight460.39 g/mol
Exact Mass460.12
IUPAC Name3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCOc1c(C#N)ccc(OCC(F)(F)F)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1
InChIInChI=1S/C22H16F4N4O3/c1-32-20-13(8-27)2-7-18(33-12-22(24,25)26)19(20)21(31)29-9-14-10-30(28-17(14)11-29)16-5-3-15(23)4-6-16/h2-7,10H,9,11-12H2,1H3
InChIKeySJUQWGOGAIDCHH-UHFFFAOYSA-N
XLogP3.99
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3-(2-cyclopentyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479440
2,4-dimethoxy-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]benzamide
CID 45915714
5-(2,4-Dimethoxybenzoyl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56741941
N-[2-[(2,4-diethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 57963837

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile (CID 118478917) is 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile is COc1c(C#N)ccc(OCC(F)(F)F)c1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is SJUQWGOGAIDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3/c1-32-20-13(8-27)2-7-18(33-12-22(24,25)26)19(20)21(31)29-9-14-10-30(28-17(14)11-29)16-5-3-15(23)4-6-16/h2-7,10H,9,11-12H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile?
3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 460.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 118478917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).