4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide

C13H13BrClN3O2 — CID 1226243

IUPAC4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C13H13BrClN3O2/c1-3-18-7-9(14)12(17-18)13(19)16-10-6-8(15)4-5-11(10)20-2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyCNPSQQQWMLEZEB-UHFFFAOYSA-N
MW358.62 g/mol
LogP3.58
Rot. Bonds4

About 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide

4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide (PubChem CID 1226243) has the molecular formula C13H13BrClN3O2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide
PubChem CID1226243
Molecular FormulaC13H13BrClN3O2
Molecular Weight358.62 g/mol
Exact Mass356.99
IUPAC Name4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C13H13BrClN3O2/c1-3-18-7-9(14)12(17-18)13(19)16-10-6-8(15)4-5-11(10)20-2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyCNPSQQQWMLEZEB-UHFFFAOYSA-N
XLogP3.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide (CID 1226243) is 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)Nc2cc(Cl)ccc2OC)n1.
What is the InChIKey of 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is CNPSQQQWMLEZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2/c1-3-18-7-9(14)12(17-18)13(19)16-10-6-8(15)4-5-11(10)20-2/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide?
4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 358.62 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 1226243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).