sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine

C86H90Cl5F5N28NaO9P — CID 159693954

IUPACsodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine
SMILESCCN.CCO.Cc1nn(C)c(N)c1C#N.Cc1nn(C)c(NC(=O)c2ccccc2F)c1C#N.Cc1nn(C)c2nc(-c3ccccc3F)[nH]c(=O)c12.Cc1nn(C)c2nc(-c3ccccc3F)nc(Cl)c12.Cc1nn(C)c2nc(-c3ccccc3F)nc(Nc3ccncc3)c12.Nc1ccncc1.O=C(Cl)c1ccccc1F.O=P(Cl)(Cl)Cl.OO.[C-]#[N+]C([N+]#[C-])=C(C)OCC.[NH-]O.[Na+]
InChIInChI=1S/C18H15FN6.C13H10ClFN4.2C13H11FN4O.C7H4ClFO.C7H8N2O.C6H8N4.C5H6N2.C2H7N.C2H6O.Cl3OP.H2NO.Na.H2O2/c1-11-15-17(21-12-7-9-20-10-8-12)22-16(23-18(15)25(2)24-11)13-5-3-4-6-14(13)19;1-7-10-11(14)16-12(17-13(10)19(2)18-7)8-5-3-4-6-9(8)15;1-7-10-12(18(2)17-7)15-11(16-13(10)19)8-5-3-4-6-9(8)14;1-8-10(7-15)12(18(2)17-8)16-13(19)9-5-3-4-6-11(9)14;8-7(10)5-3-1-2-4-6(5)9;1-5-10-6(2)7(8-3)9-4;1-4-5(3-7)6(8)10(2)9-4;6-5-1-3-7-4-2-5;2*1-2-3;1-5(2,3)4;1-2;;1-2/h3-10H,1-2H3,(H,20,21,22,23);3-6H,1-2H3;3-6H,1-2H3,(H,15,16,19);3-6H,1-2H3,(H,16,19);1-4H;5H2,1-2H3;8H2,1-2H3;1-4H,(H2,6,7);2-3H2,1H3;3H,2H2,1H3;;1-2H;;1-2H/q;;;;;;;;;;;-1;+1;
InChIKeyMWTLYJLNAQAMAQ-UHFFFAOYSA-N
MW1986.07 g/mol
LogP15.84
Rot. Bonds10

About sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine

sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine (PubChem CID 159693954) has the molecular formula C86H90Cl5F5N28NaO9P and a molecular weight of 1986.07 g/mol. Its IUPAC name is sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine.

Molecular Properties

Compound Namesodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine
PubChem CID159693954
Molecular FormulaC86H90Cl5F5N28NaO9P
Molecular Weight1986.07 g/mol
Exact Mass1982.54
IUPAC Namesodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine
SMILESCCN.CCO.Cc1nn(C)c(N)c1C#N.Cc1nn(C)c(NC(=O)c2ccccc2F)c1C#N.Cc1nn(C)c2nc(-c3ccccc3F)[nH]c(=O)c12.Cc1nn(C)c2nc(-c3ccccc3F)nc(Cl)c12.Cc1nn(C)c2nc(-c3ccccc3F)nc(Nc3ccncc3)c12.Nc1ccncc1.O=C(Cl)c1ccccc1F.O=P(Cl)(Cl)Cl.OO.[C-]#[N+]C([N+]#[C-])=C(C)OCC.[NH-]O.[Na+]
InChIInChI=1S/C18H15FN6.C13H10ClFN4.2C13H11FN4O.C7H4ClFO.C7H8N2O.C6H8N4.C5H6N2.C2H7N.C2H6O.Cl3OP.H2NO.Na.H2O2/c1-11-15-17(21-12-7-9-20-10-8-12)22-16(23-18(15)25(2)24-11)13-5-3-4-6-14(13)19;1-7-10-11(14)16-12(17-13(10)19(2)18-7)8-5-3-4-6-9(8)15;1-7-10-12(18(2)17-7)15-11(16-13(10)19)8-5-3-4-6-9(8)14;1-8-10(7-15)12(18(2)17-8)16-13(19)9-5-3-4-6-11(9)14;8-7(10)5-3-1-2-4-6(5)9;1-5-10-6(2)7(8-3)9-4;1-4-5(3-7)6(8)10(2)9-4;6-5-1-3-7-4-2-5;2*1-2-3;1-5(2,3)4;1-2;;1-2/h3-10H,1-2H3,(H,20,21,22,23);3-6H,1-2H3;3-6H,1-2H3,(H,15,16,19);3-6H,1-2H3,(H,16,19);1-4H;5H2,1-2H3;8H2,1-2H3;1-4H,(H2,6,7);2-3H2,1H3;3H,2H2,1H3;;1-2H;;1-2H/q;;;;;;;;;;;-1;+1;
InChIKeyMWTLYJLNAQAMAQ-UHFFFAOYSA-N
XLogP15.84
TPSA535.77 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds10
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001986.07
LogP ≤ 515.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine?
The IUPAC name of sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine (CID 159693954) is sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine.
What is the SMILES notation for sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine?
The canonical SMILES for sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine is CCN.CCO.Cc1nn(C)c(N)c1C#N.Cc1nn(C)c(NC(=O)c2ccccc2F)c1C#N.Cc1nn(C)c2nc(-c3ccccc3F)[nH]c(=O)c12.Cc1nn(C)c2nc(-c3ccccc3F)nc(Cl)c12.Cc1nn(C)c2nc(-c3ccccc3F)nc(Nc3ccncc3)c12.Nc1ccncc1.O=C(Cl)c1ccccc1F.O=P(Cl)(Cl)Cl.OO.[C-]#[N+]C([N+]#[C-])=C(C)OCC.[NH-]O.[Na+].
What is the InChIKey of sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine?
The InChIKey is MWTLYJLNAQAMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6.C13H10ClFN4.2C13H11FN4O.C7H4ClFO.C7H8N2O.C6H8N4.C5H6N2.C2H7N.C2H6O.Cl3OP.H2NO.Na.H2O2/c1-11-15-17(21-12-7-9-20-10-8-12)22-16(23-18(15)25(2)24-11)13-5-3-4-6-14(13)19;1-7-10-11(14)16-12(17-13(10)19(2)18-7)8-5-3-4-6-9(8)15;1-7-10-12(18(2)17-7)15-11(16-13(10)19)8-5-3-4-6-9(8)14;1-8-10(7-15)12(18(2)17-8)16-13(19)9-5-3-4-6-11(9)14;8-7(10)5-3-1-2-4-6(5)9;1-5-10-6(2)7(8-3)9-4;1-4-5(3-7)6(8)10(2)9-4;6-5-1-3-7-4-2-5;2*1-2-3;1-5(2,3)4;1-2;;1-2/h3-10H,1-2H3,(H,20,21,22,23);3-6H,1-2H3;3-6H,1-2H3,(H,15,16,19);3-6H,1-2H3,(H,16,19);1-4H;5H2,1-2H3;8H2,1-2H3;1-4H,(H2,6,7);2-3H2,1H3;3H,2H2,1H3;;1-2H;;1-2H/q;;;;;;;;;;;-1;+1;.
What are the key properties of sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine?
sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine has a molecular weight of 1986.07 g/mol, XLogP of 15.84, 10 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-amino-1,3-dimethylpyrazole-4-carbonitrile;4-chloro-6-(2-fluorophenyl)-1,3-dimethylpyrazolo[5,4-d]pyrimidine;N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2-fluorobenzamide;ethanamine;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;6-(2-fluorophenyl)-1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-fluorophenyl)-1,3-dimethyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrogen peroxide;hydroxyazanide;phosphoryl trichloride;pyridin-4-amine is sourced from PubChem (CID 159693954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).