ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate

C12H10BrClN2O2 — CID 162639245

IUPACethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C12H10BrClN2O2/c1-2-18-12(17)11-10(13)7-16(15-11)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3
InChIKeyFNTFFHHZFYLPFJ-UHFFFAOYSA-N
MW329.58 g/mol
LogP3.46
Rot. Bonds3

About ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate

ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate (PubChem CID 162639245) has the molecular formula C12H10BrClN2O2 and a molecular weight of 329.58 g/mol. Its IUPAC name is ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
PubChem CID162639245
Molecular FormulaC12H10BrClN2O2
Molecular Weight329.58 g/mol
Exact Mass327.96
IUPAC Nameethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C12H10BrClN2O2/c1-2-18-12(17)11-10(13)7-16(15-11)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3
InChIKeyFNTFFHHZFYLPFJ-UHFFFAOYSA-N
XLogP3.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
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CID 89464890
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
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ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
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CID 1214572
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
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CID 71743488
ethyl 1-(3-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63950822
ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
CID 122522198
ethyl 1-(3-bromophenyl)-4-[(2-fluorocyclopropyl)amino]pyrazole-3-carboxylate
CID 122508760
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate (CID 162639245) is ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)cc1Br.
What is the InChIKey of ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate?
The InChIKey is FNTFFHHZFYLPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2/c1-2-18-12(17)11-10(13)7-16(15-11)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate?
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate has a molecular weight of 329.58 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 162639245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).