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

C21H19BrCl3N5OS — CID 155666934

IUPAC3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide
SMILESCCN(CC)C(=S)c1cc(Cl)cc(Cl)c1N(C)C(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19BrCl3N5OS/c1-4-29(5-2)21(32)13-9-12(23)10-15(25)18(13)28(3)20(31)16-11-17(22)27-30(16)19-14(24)7-6-8-26-19/h6-11H,4-5H2,1-3H3
InChIKeyMYDNFKCOTMUOLM-UHFFFAOYSA-N
MW575.75 g/mol
LogP6.28
Rot. Bonds6

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

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide (PubChem CID 155666934) has the molecular formula C21H19BrCl3N5OS and a molecular weight of 575.75 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide
PubChem CID155666934
Molecular FormulaC21H19BrCl3N5OS
Molecular Weight575.75 g/mol
Exact Mass572.96
IUPAC Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide
SMILESCCN(CC)C(=S)c1cc(Cl)cc(Cl)c1N(C)C(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19BrCl3N5OS/c1-4-29(5-2)21(32)13-9-12(23)10-15(25)18(13)28(3)20(31)16-11-17(22)27-30(16)19-14(24)7-6-8-26-19/h6-11H,4-5H2,1-3H3
InChIKeyMYDNFKCOTMUOLM-UHFFFAOYSA-N
XLogP6.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide?
The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide (CID 155666934) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide is CCN(CC)C(=S)c1cc(Cl)cc(Cl)c1N(C)C(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide?
The InChIKey is MYDNFKCOTMUOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl3N5OS/c1-4-29(5-2)21(32)13-9-12(23)10-15(25)18(13)28(3)20(31)16-11-17(22)27-30(16)19-14(24)7-6-8-26-19/h6-11H,4-5H2,1-3H3.
What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide?
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide has a molecular weight of 575.75 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 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-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide is sourced from PubChem (CID 155666934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).