3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide

C19H15BrCl3N5O2 — CID 155666892

IUPAC3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Cl)cc(Cl)cc1C(=O)NC
InChIInChI=1S/C19H15BrCl3N5O2/c1-3-27(16-11(18(29)24-2)7-10(21)8-13(16)23)19(30)14-9-15(20)26-28(14)17-12(22)5-4-6-25-17/h4-9H,3H2,1-2H3,(H,24,29)
InChIKeyPQOFXMCIAIOZBY-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.02
Rot. Bonds5

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide (PubChem CID 155666892) has the molecular formula C19H15BrCl3N5O2 and a molecular weight of 531.63 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide
PubChem CID155666892
Molecular FormulaC19H15BrCl3N5O2
Molecular Weight531.63 g/mol
Exact Mass528.95
IUPAC Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Cl)cc(Cl)cc1C(=O)NC
InChIInChI=1S/C19H15BrCl3N5O2/c1-3-27(16-11(18(29)24-2)7-10(21)8-13(16)23)19(30)14-9-15(20)26-28(14)17-12(22)5-4-6-25-17/h4-9H,3H2,1-2H3,(H,24,29)
InChIKeyPQOFXMCIAIOZBY-UHFFFAOYSA-N
XLogP5.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide?
The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide (CID 155666892) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide is CCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Cl)cc(Cl)cc1C(=O)NC.
What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide?
The InChIKey is PQOFXMCIAIOZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl3N5O2/c1-3-27(16-11(18(29)24-2)7-10(21)8-13(16)23)19(30)14-9-15(20)26-28(14)17-12(22)5-4-6-25-17/h4-9H,3H2,1-2H3,(H,24,29).
What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide?
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 155666892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).