4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide

C12H11BrClN3O — CID 892478

IUPAC4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C12H11BrClN3O/c1-2-17-11(8(13)7-15-17)12(18)16-10-6-4-3-5-9(10)14/h3-7H,2H2,1H3,(H,16,18)
InChIKeyHPVMOMPHRIFLIR-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.57
Rot. Bonds3

About 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide

4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide (PubChem CID 892478) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide
PubChem CID892478
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C12H11BrClN3O/c1-2-17-11(8(13)7-15-17)12(18)16-10-6-4-3-5-9(10)14/h3-7H,2H2,1H3,(H,16,18)
InChIKeyHPVMOMPHRIFLIR-UHFFFAOYSA-N
XLogP3.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide (CID 892478) is 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide?
The InChIKey is HPVMOMPHRIFLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c1-2-17-11(8(13)7-15-17)12(18)16-10-6-4-3-5-9(10)14/h3-7H,2H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide?
4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide has a molecular weight of 328.60 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chlorophenyl)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 892478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).