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

C11H11BrClN3O2 — CID 91061838

IUPACethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1CN(c2ncccc2Cl)N=C1Br
InChIInChI=1S/C11H11BrClN3O2/c1-2-18-11(17)7-6-16(15-9(7)12)10-8(13)4-3-5-14-10/h3-5,7H,2,6H2,1H3
InChIKeyYAIOHSZBAHSCQO-UHFFFAOYSA-N
MW332.59 g/mol
LogP2.44
Rot. Bonds3

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

ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate (PubChem CID 91061838) 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate
PubChem CID91061838
Molecular FormulaC11H11BrClN3O2
Molecular Weight332.59 g/mol
Exact Mass330.97
IUPAC Nameethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1CN(c2ncccc2Cl)N=C1Br
InChIInChI=1S/C11H11BrClN3O2/c1-2-18-11(17)7-6-16(15-9(7)12)10-8(13)4-3-5-14-10/h3-5,7H,2,6H2,1H3
InChIKeyYAIOHSZBAHSCQO-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate
CID 166154467
ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 177120449
ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate
CID 155213094
5-bromo-2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazole-3-carboxylic acid
CID 160832100
ethyl 5-(3-chloro-2-pyridinyl)-5-hydroxypyrazolidine-3-carboxylate
CID 175390289
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 5-amino-1-(3-chloro-2-pyridinyl)imidazole-4-carboxylate
CID 103094737
ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate
CID 153366820
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl 3-amino-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 58591624
ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate
CID 175484507
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate (CID 91061838) is ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate is CCOC(=O)C1CN(c2ncccc2Cl)N=C1Br.
What is the InChIKey of ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is YAIOHSZBAHSCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)7-6-16(15-9(7)12)10-8(13)4-3-5-14-10/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate?
ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 332.59 g/mol, XLogP of 2.44, 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-4-carboxylate is sourced from PubChem (CID 91061838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).