ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate

C11H11BrClN3O2 — CID 10065383

IUPACethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(Br)=NN1c1ncccc1Cl
InChIInChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3
InChIKeyGUAZTUMVVYURLC-UHFFFAOYSA-N
MW332.59 g/mol
LogP2.59
Rot. Bonds3

About ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate

ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate (PubChem CID 10065383) has the molecular formula C11H11BrClN3O2 and a molecular weight of 332.59 g/mol. Its IUPAC name is ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate
PubChem CID10065383
Molecular FormulaC11H11BrClN3O2
Molecular Weight332.59 g/mol
Exact Mass330.97
IUPAC Nameethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(Br)=NN1c1ncccc1Cl
InChIInChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3
InChIKeyGUAZTUMVVYURLC-UHFFFAOYSA-N
XLogP2.59
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.59
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate (CID 10065383) is ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC(Br)=NN1c1ncccc1Cl.
What is the InChIKey of ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is GUAZTUMVVYURLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3.
What are the key properties of ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate?
ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 332.59 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 10065383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).