3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate

C24H27BrN6O4 — CID 160642461

IUPAC3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESBrc1cccnc1.CCOC(=O)c1cn(-c2cccnc2)nc1C.CCOC(=O)c1cn[nH]c1C
InChIInChI=1S/C12H13N3O2.C7H10N2O2.C5H4BrN/c1-3-17-12(16)11-8-15(14-9(11)2)10-5-4-6-13-7-10;1-3-11-7(10)6-4-8-9-5(6)2;6-5-2-1-3-7-4-5/h4-8H,3H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1-4H
InChIKeyRJIXDUNSMSCFKK-UHFFFAOYSA-N
MW543.42 g/mol
LogP4.49
Rot. Bonds5

About 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate

3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 160642461) has the molecular formula C24H27BrN6O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID160642461
Molecular FormulaC24H27BrN6O4
Molecular Weight543.42 g/mol
Exact Mass542.13
IUPAC Name3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESBrc1cccnc1.CCOC(=O)c1cn(-c2cccnc2)nc1C.CCOC(=O)c1cn[nH]c1C
InChIInChI=1S/C12H13N3O2.C7H10N2O2.C5H4BrN/c1-3-17-12(16)11-8-15(14-9(11)2)10-5-4-6-13-7-10;1-3-11-7(10)6-4-8-9-5(6)2;6-5-2-1-3-7-4-5/h4-8H,3H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1-4H
InChIKeyRJIXDUNSMSCFKK-UHFFFAOYSA-N
XLogP4.49
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate (CID 160642461) is 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate is Brc1cccnc1.CCOC(=O)c1cn(-c2cccnc2)nc1C.CCOC(=O)c1cn[nH]c1C.
What is the InChIKey of 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is RJIXDUNSMSCFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C7H10N2O2.C5H4BrN/c1-3-17-12(16)11-8-15(14-9(11)2)10-5-4-6-13-7-10;1-3-11-7(10)6-4-8-9-5(6)2;6-5-2-1-3-7-4-5/h4-8H,3H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1-4H.
What are the key properties of 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate?
3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 543.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 160642461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).