5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid

C79H72F13N23O14 — CID 157288051

About 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid

5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 157288051) has the molecular formula C79H72F13N23O14 and a molecular weight of 1814.57 g/mol. Its IUPAC name is 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 157288051
• Molecular Formula: C79H72F13N23O14
• Molecular Weight: 1814.57 g/mol
• Exact Mass: 1813.54
• IUPAC Name: 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2.COC(=O)c1cnn2c1CNCC2.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F.N#Cc1cc(NC(=O)N2CCn3ncc(C(=O)O)c3C2)ccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C19H17F4N5O2.C16H14FN5O3.C15H12FN5O3.C8H11N3O2.C2HF3O2/c2*1-11(19(21,22)23)6-17(29)14-9-25-28-5-4-27(10-16(14)28)18(30)26-13-2-3-15(20)12(7-13)8-24;1-25-15(23)12-8-19-22-5-4-21(9-14(12)22)16(24)20-11-2-3-13(17)10(6-11)7-18;16-12-2-1-10(5-9(12)6-17)19-15(24)20-3-4-21-13(8-20)11(7-18-21)14(22)23;1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;3-2(4,5)1(6)7/h2*2-3,7,9,11H,4-6,10H2,1H3,(H,26,30);2-3,6,8H,4-5,9H2,1H3,(H,20,24);1-2,5,7H,3-4,8H2,(H,19,24)(H,22,23);4,9H,2-3,5H2,1H3;(H,6,7)/t2*11-;;;;/m00..../s1
• InChIKey: WMSQFNYMXBXZGE-YKDOHQSKSA-N
• XLogP: 11.20
• TPSA: 486.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.57
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 157288051) is 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2.COC(=O)c1cnn2c1CNCC2.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F.N#Cc1cc(NC(=O)N2CCn3ncc(C(=O)O)c3C2)ccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is WMSQFNYMXBXZGE-YKDOHQSKSA-N. The full InChI is InChI=1S/2C19H17F4N5O2.C16H14FN5O3.C15H12FN5O3.C8H11N3O2.C2HF3O2/c2*1-11(19(21,22)23)6-17(29)14-9-25-28-5-4-27(10-16(14)28)18(30)26-13-2-3-15(20)12(7-13)8-24;1-25-15(23)12-8-19-22-5-4-21(9-14(12)22)16(24)20-11-2-3-13(17)10(6-11)7-18;16-12-2-1-10(5-9(12)6-17)19-15(24)20-3-4-21-13(8-20)11(7-18-21)14(22)23;1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;3-2(4,5)1(6)7/h2*2-3,7,9,11H,4-6,10H2,1H3,(H,26,30);2-3,6,8H,4-5,9H2,1H3,(H,20,24);1-2,5,7H,3-4,8H2,(H,19,24)(H,22,23);4,9H,2-3,5H2,1H3;(H,6,7)/t2*11-;;;;/m00..../s1.

What are the key properties of 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?

5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1814.57 g/mol, XLogP of 11.20, 13 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157288051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).