4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid

C72H88Cl3F3N14O15 — CID 157316561

About 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid

4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid (PubChem CID 157316561) has the molecular formula C72H88Cl3F3N14O15 and a molecular weight of 1552.93 g/mol. Its IUPAC name is 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid
• PubChem CID: 157316561
• Molecular Formula: C72H88Cl3F3N14O15
• Molecular Weight: 1552.93 g/mol
• Exact Mass: 1550.56
• IUPAC Name: 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid
• SMILES: CC(C)(CC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1)C(=O)NC1CC1.CC(C)(CC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)CC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1.NC1CC1.O=C=O.O=C=O
• InChI: InChI=1S/C22H25ClFN5O3.C20H24ClFN4O2.C19H20ClFN4O4.C6H12O2.C3H7N.2CO2/c1-22(2,21(32)26-13-4-5-13)10-17(30)28-7-8-29-16(11-28)18(20(25)31)19(27-29)12-3-6-15(24)14(23)9-12;1-4-20(2,3)10-16(27)25-7-8-26-15(11-25)17(19(23)28)18(24-26)12-5-6-14(22)13(21)9-12;1-19(2,18(28)29)8-14(26)24-5-6-25-13(9-24)15(17(22)27)16(23-25)10-3-4-12(21)11(20)7-10;1-4-6(2,3)5(7)8;4-3-1-2-3;2*2-1-3/h3,6,9,13H,4-5,7-8,10-11H2,1-2H3,(H2,25,31)(H,26,32);5-6,9H,4,7-8,10-11H2,1-3H3,(H2,23,28);3-4,7H,5-6,8-9H2,1-2H3,(H2,22,27)(H,28,29);4H2,1-3H3,(H,7,8);3H,1-2,4H2
• InChIKey: BDQWKKKOQOOGQL-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 441.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.93
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid?

The IUPAC name of 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid (CID 157316561) is 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid is CC(C)(CC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1)C(=O)NC1CC1.CC(C)(CC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)CC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1.NC1CC1.O=C=O.O=C=O.

What is the InChIKey of 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid?

The InChIKey is BDQWKKKOQOOGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3.C20H24ClFN4O2.C19H20ClFN4O4.C6H12O2.C3H7N.2CO2/c1-22(2,21(32)26-13-4-5-13)10-17(30)28-7-8-29-16(11-28)18(20(25)31)19(27-29)12-3-6-15(24)14(23)9-12;1-4-20(2,3)10-16(27)25-7-8-26-15(11-25)17(19(23)28)18(24-26)12-5-6-14(22)13(21)9-12;1-19(2,18(28)29)8-14(26)24-5-6-25-13(9-24)15(17(22)27)16(23-25)10-3-4-12(21)11(20)7-10;1-4-6(2,3)5(7)8;4-3-1-2-3;2*2-1-3/h3,6,9,13H,4-5,7-8,10-11H2,1-2H3,(H2,25,31)(H,26,32);5-6,9H,4,7-8,10-11H2,1-3H3,(H2,23,28);3-4,7H,5-6,8-9H2,1-2H3,(H2,22,27)(H,28,29);4H2,1-3H3,(H,7,8);3H,1-2,4H2;;.

What are the key properties of 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid?

4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid has a molecular weight of 1552.93 g/mol, XLogP of 8.82, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2,2-dimethyl-4-oxobutanoic acid;bis(carbon dioxide);2-(3-chloro-4-fluorophenyl)-5-[4-(cyclopropylamino)-3,3-dimethyl-4-oxobutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylpentanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;cyclopropanamine;2,2-dimethylbutanoic acid is sourced from PubChem (CID 157316561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).