3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C18H14BrCl2N5OS — CID 155126846

IUPAC3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCNC(=S)c1cc(Cl)c(Br)c(C)c1-c1cc(C(N)=O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C18H14BrCl2N5OS/c1-8-14(9(18(28)23-2)6-11(21)15(8)19)12-7-13(16(22)27)26(25-12)17-10(20)4-3-5-24-17/h3-7H,1-2H3,(H2,22,27)(H,23,28)
InChIKeyYCYVMEBONOYCNH-UHFFFAOYSA-N
MW499.22 g/mol
LogP4.31
Rot. Bonds4

About 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 155126846) has the molecular formula C18H14BrCl2N5OS and a molecular weight of 499.22 g/mol. Its IUPAC name is 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID155126846
Molecular FormulaC18H14BrCl2N5OS
Molecular Weight499.22 g/mol
Exact Mass496.95
IUPAC Name3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCNC(=S)c1cc(Cl)c(Br)c(C)c1-c1cc(C(N)=O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C18H14BrCl2N5OS/c1-8-14(9(18(28)23-2)6-11(21)15(8)19)12-7-13(16(22)27)26(25-12)17-10(20)4-3-5-24-17/h3-7H,1-2H3,(H2,22,27)(H,23,28)
InChIKeyYCYVMEBONOYCNH-UHFFFAOYSA-N
XLogP4.31
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.22
LogP ≤ 54.31
H-Bond Donors ≤ 52
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-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 155126846) is 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CNC(=S)c1cc(Cl)c(Br)c(C)c1-c1cc(C(N)=O)n(-c2ncccc2Cl)n1.
What is the InChIKey of 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is YCYVMEBONOYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N5OS/c1-8-14(9(18(28)23-2)6-11(21)15(8)19)12-7-13(16(22)27)26(25-12)17-10(20)4-3-5-24-17/h3-7H,1-2H3,(H2,22,27)(H,23,28).
What are the key properties of 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 499.22 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-chloro-2-methyl-6-(methylcarbamothioyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155126846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).