sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide

C39H49BrN11NaO7 — CID 158020349

IUPACsodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
SMILESCCOC(=O)c1cncc(-n2cccn2)c1.CCOC(=O)c1cncc(Br)c1.CN[C@@H]1CCCC[C@H]1NC.O=C(O)c1cncc(-n2cccn2)c1.[Na+].[OH-].c1cn[nH]c1
InChIInChI=1S/C11H11N3O2.C9H7N3O2.C8H8BrNO2.C8H18N2.C3H4N2.Na.H2O/c1-2-16-11(15)9-6-10(8-12-7-9)14-5-3-4-13-14;13-9(14)7-4-8(6-10-5-7)12-3-1-2-11-12;1-2-12-8(11)6-3-7(9)5-10-4-6;1-9-7-5-3-4-6-8(7)10-2;1-2-4-5-3-1;;/h3-8H,2H2,1H3;1-6H,(H,13,14);3-5H,2H2,1H3;7-10H,3-6H2,1-2H3;1-3H,(H,4,5);;1H2/q;;;;;+1;/p-1/t;;;7-,8-;;;/m...1.../s1
InChIKeyFFZGSUNRLYSGOO-HKFCYTGZSA-M
MW886.78 g/mol
LogP2.40
Rot. Bonds9

About sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide

sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide (PubChem CID 158020349) has the molecular formula C39H49BrN11NaO7 and a molecular weight of 886.78 g/mol. Its IUPAC name is sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
PubChem CID158020349
Molecular FormulaC39H49BrN11NaO7
Molecular Weight886.78 g/mol
Exact Mass885.29
IUPAC Namesodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
SMILESCCOC(=O)c1cncc(-n2cccn2)c1.CCOC(=O)c1cncc(Br)c1.CN[C@@H]1CCCC[C@H]1NC.O=C(O)c1cncc(-n2cccn2)c1.[Na+].[OH-].c1cn[nH]c1
InChIInChI=1S/C11H11N3O2.C9H7N3O2.C8H8BrNO2.C8H18N2.C3H4N2.Na.H2O/c1-2-16-11(15)9-6-10(8-12-7-9)14-5-3-4-13-14;13-9(14)7-4-8(6-10-5-7)12-3-1-2-11-12;1-2-12-8(11)6-3-7(9)5-10-4-6;1-9-7-5-3-4-6-8(7)10-2;1-2-4-5-3-1;;/h3-8H,2H2,1H3;1-6H,(H,13,14);3-5H,2H2,1H3;7-10H,3-6H2,1-2H3;1-3H,(H,4,5);;1H2/q;;;;;+1;/p-1/t;;;7-,8-;;;/m...1.../s1
InChIKeyFFZGSUNRLYSGOO-HKFCYTGZSA-M
XLogP2.40
TPSA246.95 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.78
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide?
The IUPAC name of sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide (CID 158020349) is sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide.
What is the SMILES notation for sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide?
The canonical SMILES for sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide is CCOC(=O)c1cncc(-n2cccn2)c1.CCOC(=O)c1cncc(Br)c1.CN[C@@H]1CCCC[C@H]1NC.O=C(O)c1cncc(-n2cccn2)c1.[Na+].[OH-].c1cn[nH]c1.
What is the InChIKey of sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide?
The InChIKey is FFZGSUNRLYSGOO-HKFCYTGZSA-M. The full InChI is InChI=1S/C11H11N3O2.C9H7N3O2.C8H8BrNO2.C8H18N2.C3H4N2.Na.H2O/c1-2-16-11(15)9-6-10(8-12-7-9)14-5-3-4-13-14;13-9(14)7-4-8(6-10-5-7)12-3-1-2-11-12;1-2-12-8(11)6-3-7(9)5-10-4-6;1-9-7-5-3-4-6-8(7)10-2;1-2-4-5-3-1;;/h3-8H,2H2,1H3;1-6H,(H,13,14);3-5H,2H2,1H3;7-10H,3-6H2,1-2H3;1-3H,(H,4,5);;1H2/q;;;;;+1;/p-1/t;;;7-,8-;;;/m...1.../s1.
What are the key properties of sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide?
sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide has a molecular weight of 886.78 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide is sourced from PubChem (CID 158020349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).