sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide

C38H33F4N10NaO6 — CID 157404312

IUPACsodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide
SMILESCCC(F)=C[O-].Cc1cccc(Cn2nc(-c3ncc(F)c(=O)[nH]3)cc2-c2ccon2)c1F.O=C=O.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2cccc(C)c2F)n1.[Na+]
InChIInChI=1S/C18H13F2N5O2.C15H14FN5O.C4H7FO.CO2.Na/c1-10-3-2-4-11(16(10)20)9-25-15(13-5-6-27-24-13)7-14(23-25)17-21-8-12(19)18(26)22-17;1-9-3-2-4-10(14(9)16)8-21-13(11-5-6-22-20-11)7-12(19-21)15(17)18;1-2-4(5)3-6;2-1-3;/h2-8H,9H2,1H3,(H,21,22,26);2-7H,8H2,1H3,(H3,17,18);3,6H,2H2,1H3;;/q;;;;+1/p-1
InChIKeyBNNSAPNOUKBHRP-UHFFFAOYSA-M
MW824.73 g/mol
LogP2.23
Rot. Bonds9

About sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide

sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide (PubChem CID 157404312) has the molecular formula C38H33F4N10NaO6 and a molecular weight of 824.73 g/mol. Its IUPAC name is sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide.

Molecular Properties

Compound Namesodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide
PubChem CID157404312
Molecular FormulaC38H33F4N10NaO6
Molecular Weight824.73 g/mol
Exact Mass824.24
IUPAC Namesodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide
SMILESCCC(F)=C[O-].Cc1cccc(Cn2nc(-c3ncc(F)c(=O)[nH]3)cc2-c2ccon2)c1F.O=C=O.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2cccc(C)c2F)n1.[Na+]
InChIInChI=1S/C18H13F2N5O2.C15H14FN5O.C4H7FO.CO2.Na/c1-10-3-2-4-11(16(10)20)9-25-15(13-5-6-27-24-13)7-14(23-25)17-21-8-12(19)18(26)22-17;1-9-3-2-4-10(14(9)16)8-21-13(11-5-6-22-20-11)7-12(19-21)15(17)18;1-2-4(5)3-6;2-1-3;/h2-8H,9H2,1H3,(H,21,22,26);2-7H,8H2,1H3,(H3,17,18);3,6H,2H2,1H3;;/q;;;;+1/p-1
InChIKeyBNNSAPNOUKBHRP-UHFFFAOYSA-M
XLogP2.23
TPSA240.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.73
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide?
The IUPAC name of sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide (CID 157404312) is sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide.
What is the SMILES notation for sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide?
The canonical SMILES for sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide is CCC(F)=C[O-].Cc1cccc(Cn2nc(-c3ncc(F)c(=O)[nH]3)cc2-c2ccon2)c1F.O=C=O.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2cccc(C)c2F)n1.[Na+].
What is the InChIKey of sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide?
The InChIKey is BNNSAPNOUKBHRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F2N5O2.C15H14FN5O.C4H7FO.CO2.Na/c1-10-3-2-4-11(16(10)20)9-25-15(13-5-6-27-24-13)7-14(23-25)17-21-8-12(19)18(26)22-17;1-9-3-2-4-10(14(9)16)8-21-13(11-5-6-22-20-11)7-12(19-21)15(17)18;1-2-4(5)3-6;2-1-3;/h2-8H,9H2,1H3,(H,21,22,26);2-7H,8H2,1H3,(H3,17,18);3,6H,2H2,1H3;;/q;;;;+1/p-1.
What are the key properties of sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide?
sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide has a molecular weight of 824.73 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbon dioxide;2-fluorobut-1-en-1-olate;5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide is sourced from PubChem (CID 157404312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).