sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide

C56H60Cl2F6N13NaO7 — CID 161326081

IUPACsodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide
SMILESC.C1CCOC1.CC(C)(N)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(N=[N+]=[N-])c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.ClCCl.O=C(O)C(F)(F)F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C16H14FN5O.C16H16FN3O.C16H15FN2O2.C4H8O.C2HF3O2.CH2Cl2.CH4.N3.Na/c1-16(2,20-21-18)11-5-3-10(4-6-11)13-9-22-8-12(17)7-14(22)15(23)19-13;1-16(2,18)11-5-3-10(4-6-11)13-9-20-8-12(17)7-14(20)15(21)19-13;1-16(2,21)11-5-3-10(4-6-11)13-9-19-8-12(17)7-14(19)15(20)18-13;1-2-4-5-3-1;3-2(4,5)1(6)7;2-1-3;;1-3-2;/h3-9H,1-2H3,(H,19,23);3-9H,18H2,1-2H3,(H,19,21);3-9,21H,1-2H3,(H,18,20);1-4H2;(H,6,7);1H2;1H4;;/q;;;;;;;-1;+1
InChIKeySNDWOHIYXWENJI-UHFFFAOYSA-N
MW1235.06 g/mol
LogP10.63
Rot. Bonds7

About sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide

sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide (PubChem CID 161326081) has the molecular formula C56H60Cl2F6N13NaO7 and a molecular weight of 1235.06 g/mol. Its IUPAC name is sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide.

Molecular Properties

Compound Namesodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide
PubChem CID161326081
Molecular FormulaC56H60Cl2F6N13NaO7
Molecular Weight1235.06 g/mol
Exact Mass1233.39
IUPAC Namesodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide
SMILESC.C1CCOC1.CC(C)(N)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(N=[N+]=[N-])c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.ClCCl.O=C(O)C(F)(F)F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C16H14FN5O.C16H16FN3O.C16H15FN2O2.C4H8O.C2HF3O2.CH2Cl2.CH4.N3.Na/c1-16(2,20-21-18)11-5-3-10(4-6-11)13-9-22-8-12(17)7-14(22)15(23)19-13;1-16(2,18)11-5-3-10(4-6-11)13-9-20-8-12(17)7-14(20)15(21)19-13;1-16(2,21)11-5-3-10(4-6-11)13-9-19-8-12(17)7-14(19)15(20)18-13;1-2-4-5-3-1;3-2(4,5)1(6)7;2-1-3;;1-3-2;/h3-9H,1-2H3,(H,19,23);3-9H,18H2,1-2H3,(H,19,21);3-9,21H,1-2H3,(H,18,20);1-4H2;(H,6,7);1H2;1H4;;/q;;;;;;;-1;+1
InChIKeySNDWOHIYXWENJI-UHFFFAOYSA-N
XLogP10.63
TPSA312.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.06
LogP ≤ 510.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide with MolForge

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Related Compounds

sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide
CID 162135753
ethane-1,2-diol;7-fluoro-3-[4-[2-(2-hydroxyethoxy)propan-2-yl]phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 158549625
3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol
CID 159444518

Frequently Asked Questions

What is the IUPAC name of sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide?
The IUPAC name of sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide (CID 161326081) is sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide.
What is the SMILES notation for sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide?
The canonical SMILES for sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide is C.C1CCOC1.CC(C)(N)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(N=[N+]=[N-])c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.ClCCl.O=C(O)C(F)(F)F.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide?
The InChIKey is SNDWOHIYXWENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O.C16H16FN3O.C16H15FN2O2.C4H8O.C2HF3O2.CH2Cl2.CH4.N3.Na/c1-16(2,20-21-18)11-5-3-10(4-6-11)13-9-22-8-12(17)7-14(22)15(23)19-13;1-16(2,18)11-5-3-10(4-6-11)13-9-20-8-12(17)7-14(20)15(21)19-13;1-16(2,21)11-5-3-10(4-6-11)13-9-19-8-12(17)7-14(19)15(20)18-13;1-2-4-5-3-1;3-2(4,5)1(6)7;2-1-3;;1-3-2;/h3-9H,1-2H3,(H,19,23);3-9H,18H2,1-2H3,(H,19,21);3-9,21H,1-2H3,(H,18,20);1-4H2;(H,6,7);1H2;1H4;;/q;;;;;;;-1;+1.
What are the key properties of sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide?
sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide has a molecular weight of 1235.06 g/mol, XLogP of 10.63, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide is sourced from PubChem (CID 161326081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).