ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate

C20H19BrN4O3 — CID 55776554

IUPACethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccnn2Cc2cccc(Br)c2)nc1C
InChIInChI=1S/C20H19BrN4O3/c1-3-28-20(27)16-7-8-17(23-13(16)2)19(26)24-18-9-10-22-25(18)12-14-5-4-6-15(21)11-14/h4-11H,3,12H2,1-2H3,(H,24,26)
InChIKeyBKXTVYPZZISYMM-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.83
Rot. Bonds6

About ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55776554) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55776554
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Nameethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccnn2Cc2cccc(Br)c2)nc1C
InChIInChI=1S/C20H19BrN4O3/c1-3-28-20(27)16-7-8-17(23-13(16)2)19(26)24-18-9-10-22-25(18)12-14-5-4-6-15(21)11-14/h4-11H,3,12H2,1-2H3,(H,24,26)
InChIKeyBKXTVYPZZISYMM-UHFFFAOYSA-N
XLogP3.83
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate (CID 55776554) is ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)Nc2ccnn2Cc2cccc(Br)c2)nc1C.
What is the InChIKey of ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is BKXTVYPZZISYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-3-28-20(27)16-7-8-17(23-13(16)2)19(26)24-18-9-10-22-25(18)12-14-5-4-6-15(21)11-14/h4-11H,3,12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 443.30 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55776554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).