5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C43H50F2N10O4 — CID 144845591

IUPAC5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESC=CCCNC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(N)=O)c2C1.CC.CC(C)(NC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(N)=O)c2C1)c1ccccc1
InChIInChI=1S/C23H24FN5O2.C18H20FN5O2.C2H6/c1-23(2,16-8-4-3-5-9-16)26-22(31)28-11-12-29-18(14-28)19(21(25)30)20(27-29)15-7-6-10-17(24)13-15;1-2-3-7-21-18(26)23-8-9-24-14(11-23)15(17(20)25)16(22-24)12-5-4-6-13(19)10-12;1-2/h3-10,13H,11-12,14H2,1-2H3,(H2,25,30)(H,26,31);2,4-6,10H,1,3,7-9,11H2,(H2,20,25)(H,21,26);1-2H3
InChIKeyQRSLXRCUKNOFHB-UHFFFAOYSA-N
MW808.94 g/mol
LogP6.16
Rot. Bonds9

About 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 144845591) has the molecular formula C43H50F2N10O4 and a molecular weight of 808.94 g/mol. Its IUPAC name is 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID144845591
Molecular FormulaC43H50F2N10O4
Molecular Weight808.94 g/mol
Exact Mass808.40
IUPAC Name5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESC=CCCNC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(N)=O)c2C1.CC.CC(C)(NC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(N)=O)c2C1)c1ccccc1
InChIInChI=1S/C23H24FN5O2.C18H20FN5O2.C2H6/c1-23(2,16-8-4-3-5-9-16)26-22(31)28-11-12-29-18(14-28)19(21(25)30)20(27-29)15-7-6-10-17(24)13-15;1-2-3-7-21-18(26)23-8-9-24-14(11-23)15(17(20)25)16(22-24)12-5-4-6-13(19)10-12;1-2/h3-10,13H,11-12,14H2,1-2H3,(H2,25,30)(H,26,31);2,4-6,10H,1,3,7-9,11H2,(H2,20,25)(H,21,26);1-2H3
InChIKeyQRSLXRCUKNOFHB-UHFFFAOYSA-N
XLogP6.16
TPSA186.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Related Compounds

US9598423, Example 6
CID 91758754
US9598423, Example 101
CID 118061479
US9598423, Example 100
CID 118061527
US9598423, Example 17
CID 118061674
US9598423, Example 81
CID 118061879
US9598423, Example 99
CID 118061917
US9598423, Example 62
CID 118061928
US9598423, Example 21
CID 118061946
US9598423, Example 40
CID 118061997
US9598423, Example 20
CID 118062150
US9598423, Example 14
CID 118062158
US9598423, Example 70
CID 118062178

Frequently Asked Questions

What is the IUPAC name of 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 144845591) is 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is C=CCCNC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(N)=O)c2C1.CC.CC(C)(NC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(N)=O)c2C1)c1ccccc1.
What is the InChIKey of 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is QRSLXRCUKNOFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2.C18H20FN5O2.C2H6/c1-23(2,16-8-4-3-5-9-16)26-22(31)28-11-12-29-18(14-28)19(21(25)30)20(27-29)15-7-6-10-17(24)13-15;1-2-3-7-21-18(26)23-8-9-24-14(11-23)15(17(20)25)16(22-24)12-5-4-6-13(19)10-12;1-2/h3-10,13H,11-12,14H2,1-2H3,(H2,25,30)(H,26,31);2,4-6,10H,1,3,7-9,11H2,(H2,20,25)(H,21,26);1-2H3.
What are the key properties of 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 808.94 g/mol, XLogP of 6.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-but-3-enyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;ethane;2-(3-fluorophenyl)-5-N-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 144845591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).