4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol

C44H42Cl2F6N12O5 — CID 159353156

About 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol

4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol (PubChem CID 159353156) has the molecular formula C44H42Cl2F6N12O5 and a molecular weight of 1003.79 g/mol. Its IUPAC name is 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
• PubChem CID: 159353156
• Molecular Formula: C44H42Cl2F6N12O5
• Molecular Weight: 1003.79 g/mol
• Exact Mass: 1002.27
• IUPAC Name: 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
• SMILES: C[C@H]1CN(C(=O)c2c(Cl)c(-c3ccc(C#N)cc3)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.C[C@H]1CNCc2cnc([C@@](C)(O)C(F)(F)F)n21.Cn1nc(-c2ccc(C#N)cc2)c(Cl)c1C(=O)O
• InChI: InChI=1S/C22H20ClF3N6O2.C12H8ClN3O2.C10H14F3N3O/c1-12-10-31(11-15-9-28-20(32(12)15)21(2,34)22(24,25)26)19(33)18-16(23)17(29-30(18)3)14-6-4-13(8-27)5-7-14;1-16-11(12(17)18)9(13)10(15-16)8-4-2-7(6-14)3-5-8;1-6-3-14-4-7-5-15-8(16(6)7)9(2,17)10(11,12)13/h4-7,9,12,34H,10-11H2,1-3H3;2-5H,1H3,(H,17,18);5-6,14,17H,3-4H2,1-2H3/t12-,21+;;6-,9+/m0.0/s1
• InChIKey: LHOVSSPPZVVLGT-QGZUSKQLSA-N
• XLogP: 7.42
• TPSA: 228.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.79
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol?

The IUPAC name of 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol (CID 159353156) is 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol.

What is the SMILES notation for 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol?

The canonical SMILES for 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol is C[C@H]1CN(C(=O)c2c(Cl)c(-c3ccc(C#N)cc3)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.C[C@H]1CNCc2cnc([C@@](C)(O)C(F)(F)F)n21.Cn1nc(-c2ccc(C#N)cc2)c(Cl)c1C(=O)O.

What is the InChIKey of 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol?

The InChIKey is LHOVSSPPZVVLGT-QGZUSKQLSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2.C12H8ClN3O2.C10H14F3N3O/c1-12-10-31(11-15-9-28-20(32(12)15)21(2,34)22(24,25)26)19(33)18-16(23)17(29-30(18)3)14-6-4-13(8-27)5-7-14;1-16-11(12(17)18)9(13)10(15-16)8-4-2-7(6-14)3-5-8;1-6-3-14-4-7-5-15-8(16(6)7)9(2,17)10(11,12)13/h4-7,9,12,34H,10-11H2,1-3H3;2-5H,1H3,(H,17,18);5-6,14,17H,3-4H2,1-2H3/t12-,21+;;6-,9+/m0.0/s1.

What are the key properties of 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol?

4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol has a molecular weight of 1003.79 g/mol, XLogP of 7.42, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(4-cyanophenyl)-1-methylpyrazole-5-carboxylic acid;4-[4-chloro-1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol is sourced from PubChem (CID 159353156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).