3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate

C42H42BrCl3FN11O5 — CID 157421169

IUPAC3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)cnc2C)n(C)n1.CCOC(=O)c1ccn(C)n1.Cc1ncc(Cl)cc1-c1cc(C(=O)Nc2ccncc2F)nn1C.Cc1ncc(Cl)cc1Br
InChIInChI=1S/C16H13ClFN5O.C13H14ClN3O2.C7H10N2O2.C6H5BrClN/c1-9-11(5-10(17)7-20-9)15-6-14(22-23(15)2)16(24)21-13-3-4-19-8-12(13)18;1-4-19-13(18)11-6-12(17(3)16-11)10-5-9(14)7-15-8(10)2;1-3-11-7(10)6-4-5-9(2)8-6;1-4-6(7)2-5(8)3-9-4/h3-8H,1-2H3,(H,19,21,24);5-7H,4H2,1-3H3;4-5H,3H2,1-2H3;2-3H,1H3
InChIKeyBPKPBFDXMRKQBK-UHFFFAOYSA-N
MW986.13 g/mol
LogP9.25
Rot. Bonds8

About 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate

3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate (PubChem CID 157421169) has the molecular formula C42H42BrCl3FN11O5 and a molecular weight of 986.13 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate
PubChem CID157421169
Molecular FormulaC42H42BrCl3FN11O5
Molecular Weight986.13 g/mol
Exact Mass983.16
IUPAC Name3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)cnc2C)n(C)n1.CCOC(=O)c1ccn(C)n1.Cc1ncc(Cl)cc1-c1cc(C(=O)Nc2ccncc2F)nn1C.Cc1ncc(Cl)cc1Br
InChIInChI=1S/C16H13ClFN5O.C13H14ClN3O2.C7H10N2O2.C6H5BrClN/c1-9-11(5-10(17)7-20-9)15-6-14(22-23(15)2)16(24)21-13-3-4-19-8-12(13)18;1-4-19-13(18)11-6-12(17(3)16-11)10-5-9(14)7-15-8(10)2;1-3-11-7(10)6-4-5-9(2)8-6;1-4-6(7)2-5(8)3-9-4/h3-8H,1-2H3,(H,19,21,24);5-7H,4H2,1-3H3;4-5H,3H2,1-2H3;2-3H,1H3
InChIKeyBPKPBFDXMRKQBK-UHFFFAOYSA-N
XLogP9.25
TPSA186.72 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.13
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

4-chloro-5-iodo-2-methoxypyridine;5-(4-chloro-6-methoxy-3-pyridinyl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide;methane;methyl 5-(4-chloro-6-methoxy-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 157977935
5-(5-chloro-2-methyl-3-pyridinyl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 159651560
Sodium;5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxylic acid;methane;methanol;methyl 5-bromo-4-methylpyridine-2-carboxylate;methyl 5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxylate;methyl 4-methyl-5-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxolane;hydroxide
CID 159686982
Methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
CID 161077758

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate?
The IUPAC name of 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate (CID 157421169) is 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate.
What is the SMILES notation for 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate?
The canonical SMILES for 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cc(Cl)cnc2C)n(C)n1.CCOC(=O)c1ccn(C)n1.Cc1ncc(Cl)cc1-c1cc(C(=O)Nc2ccncc2F)nn1C.Cc1ncc(Cl)cc1Br.
What is the InChIKey of 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate?
The InChIKey is BPKPBFDXMRKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O.C13H14ClN3O2.C7H10N2O2.C6H5BrClN/c1-9-11(5-10(17)7-20-9)15-6-14(22-23(15)2)16(24)21-13-3-4-19-8-12(13)18;1-4-19-13(18)11-6-12(17(3)16-11)10-5-9(14)7-15-8(10)2;1-3-11-7(10)6-4-5-9(2)8-6;1-4-6(7)2-5(8)3-9-4/h3-8H,1-2H3,(H,19,21,24);5-7H,4H2,1-3H3;4-5H,3H2,1-2H3;2-3H,1H3.
What are the key properties of 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate?
3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate has a molecular weight of 986.13 g/mol, XLogP of 9.25, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 157421169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).