ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate

C14H16BrN3O2 — CID 150265683

IUPACethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2Br)c1CC
InChIInChI=1S/C14H16BrN3O2/c1-4-11-12(14(19)20-5-2)9(3)17-18(11)13-10(15)7-6-8-16-13/h6-8H,4-5H2,1-3H3
InChIKeyGCMHZNCZYMVWCO-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.08
Rot. Bonds4

About ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate

ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate (PubChem CID 150265683) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate
PubChem CID150265683
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Nameethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2Br)c1CC
InChIInChI=1S/C14H16BrN3O2/c1-4-11-12(14(19)20-5-2)9(3)17-18(11)13-10(15)7-6-8-16-13/h6-8H,4-5H2,1-3H3
InChIKeyGCMHZNCZYMVWCO-UHFFFAOYSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate
CID 155213094
ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate
CID 155311286
2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate
CID 7211176
ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
CID 171564003
ethyl 2,5-dimethylpyrazolo[1,5-a][1,8]naphthyridine-3-carboxylate
CID 102144493
ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133471518
ethyl 2-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71742950
ethyl selenopheno[2,3-b]pyridine-2-carboxylate
CID 611014
ethyl 10-bromo-5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 44567523
1-(3-ethoxycarbonyl-2-pyridinyl)imidazole-4-carboxylic acid
CID 63343432
ethyl 1-methyl-3-pyrimidin-2-ylpyrazole-5-carboxylate
CID 170337369
5-ethyl-3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 67119556

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate (CID 150265683) is ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ncccc2Br)c1CC.
What is the InChIKey of ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate?
The InChIKey is GCMHZNCZYMVWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-4-11-12(14(19)20-5-2)9(3)17-18(11)13-10(15)7-6-8-16-13/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate?
ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate has a molecular weight of 338.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 150265683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).