tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane

C64H80Cl3F3N13O10P — CID 160963644

About tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane (PubChem CID 160963644) has the molecular formula C64H80Cl3F3N13O10P and a molecular weight of 1385.75 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane.

Molecular Properties

• Compound Name: tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane
• PubChem CID: 160963644
• Molecular Formula: C64H80Cl3F3N13O10P
• Molecular Weight: 1385.75 g/mol
• Exact Mass: 1383.49
• IUPAC Name: tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane
• SMILES: C.CC.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1.CO.CP.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2CCO.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C(CCO)C2)cc1
• InChI: InChI=1S/C24H21ClFN5O3.C20H24ClFN4O4.C15H16ClFN4O2.C2H6.CH4O.CH5P.CH4/c1-28-16-5-2-14(3-6-16)10-21(33)30-12-17(8-9-32)31-20(13-30)22(24(27)34)23(29-31)15-4-7-19(26)18(25)11-15;1-20(2,3)30-19(29)25-9-12(6-7-27)26-15(10-25)16(18(23)28)17(24-26)11-4-5-14(22)13(21)8-11;16-10-5-8(1-2-11(10)17)14-13(15(18)23)12-7-19-6-9(3-4-22)21(12)20-14;3*1-2;/h2-7,11,17,32H,8-10,12-13H2,(H2,27,34);4-5,8,12,27H,6-7,9-10H2,1-3H3,(H2,23,28);1-2,5,9,19,22H,3-4,6-7H2,(H2,18,23);1-2H3;2H,1H3;2H2,1H3;1H4
• InChIKey: SXIDWVCXTPTXSA-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 329.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1385.75
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane?

The IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane (CID 160963644) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane.

What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane?

The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane is C.CC.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1.CO.CP.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2CCO.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C(CCO)C2)cc1.

What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane?

The InChIKey is SXIDWVCXTPTXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3.C20H24ClFN4O4.C15H16ClFN4O2.C2H6.CH4O.CH5P.CH4/c1-28-16-5-2-14(3-6-16)10-21(33)30-12-17(8-9-32)31-20(13-30)22(24(27)34)23(29-31)15-4-7-19(26)18(25)11-15;1-20(2,3)30-19(29)25-9-12(6-7-27)26-15(10-25)16(18(23)28)17(24-26)11-4-5-14(22)13(21)8-11;16-10-5-8(1-2-11(10)17)14-13(15(18)23)12-7-19-6-9(3-4-22)21(12)20-14;3*1-2;/h2-7,11,17,32H,8-10,12-13H2,(H2,27,34);4-5,8,12,27H,6-7,9-10H2,1-3H3,(H2,23,28);1-2,5,9,19,22H,3-4,6-7H2,(H2,18,23);1-2H3;2H,1H3;2H2,1H3;1H4.

What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane?

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane has a molecular weight of 1385.75 g/mol, XLogP of 9.85, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methane;methanol;methylphosphane is sourced from PubChem (CID 160963644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).