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

C12H11BrClN3O2 — CID 155213094

IUPACethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(-c2ncccc2Cl)c1C
InChIInChI=1S/C12H11BrClN3O2/c1-3-19-12(18)9-7(2)17(16-10(9)13)11-8(14)5-4-6-15-11/h4-6H,3H2,1-2H3
InChIKeyDBFOTJMPWVYWQN-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.17
Rot. Bonds3

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

ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate (PubChem CID 155213094) has the molecular formula C12H11BrClN3O2 and a molecular weight of 344.60 g/mol. Its IUPAC name is ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate
PubChem CID155213094
Molecular FormulaC12H11BrClN3O2
Molecular Weight344.60 g/mol
Exact Mass342.97
IUPAC Nameethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(-c2ncccc2Cl)c1C
InChIInChI=1S/C12H11BrClN3O2/c1-3-19-12(18)9-7(2)17(16-10(9)13)11-8(14)5-4-6-15-11/h4-6H,3H2,1-2H3
InChIKeyDBFOTJMPWVYWQN-UHFFFAOYSA-N
XLogP3.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 58591624
ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
CID 70831964
ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate
CID 175484507
ethyl 5-amino-1-(3-chloro-2-pyridinyl)imidazole-4-carboxylate
CID 103094737
ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate
CID 150265683
3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
CID 141331734
ethyl 2-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71742950
[1-(3-chloro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]boronic acid
CID 75485989
1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid
CID 90391350
2-(3-bromo-5-ethylpyrazol-1-yl)-3-chloropyridine
CID 143762317
methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate
CID 97057578
ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate
CID 91061838

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate (CID 155213094) is ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate is CCOC(=O)c1c(Br)nn(-c2ncccc2Cl)c1C.
What is the InChIKey of ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is DBFOTJMPWVYWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O2/c1-3-19-12(18)9-7(2)17(16-10(9)13)11-8(14)5-4-6-15-11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate?
ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 344.60 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 155213094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).