(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide

C16H15BrClFN4OS — CID 155024430

IUPAC(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1CC(c2c(Br)c(Cl)nn2C)[C@@H](C(=O)Nc2ccccc2F)C1=S
InChIInChI=1S/C16H15BrClFN4OS/c1-22-7-8(13-12(17)14(18)21-23(13)2)11(16(22)25)15(24)20-10-6-4-3-5-9(10)19/h3-6,8,11H,7H2,1-2H3,(H,20,24)/t8?,11-/m0/s1
InChIKeyYJHORWNPNWUMFL-LYNSQETBSA-N
MW445.75 g/mol
LogP3.59
Rot. Bonds3

About (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide

(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024430) has the molecular formula C16H15BrClFN4OS and a molecular weight of 445.75 g/mol. Its IUPAC name is (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
PubChem CID155024430
Molecular FormulaC16H15BrClFN4OS
Molecular Weight445.75 g/mol
Exact Mass443.98
IUPAC Name(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1CC(c2c(Br)c(Cl)nn2C)[C@@H](C(=O)Nc2ccccc2F)C1=S
InChIInChI=1S/C16H15BrClFN4OS/c1-22-7-8(13-12(17)14(18)21-23(13)2)11(16(22)25)15(24)20-10-6-4-3-5-9(10)19/h3-6,8,11H,7H2,1-2H3,(H,20,24)/t8?,11-/m0/s1
InChIKeyYJHORWNPNWUMFL-LYNSQETBSA-N
XLogP3.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024469
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024462
(3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024475
(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 154617851
(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024444
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
trans-(1R,2R)-1-N,2-N-bis(2-fluorophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 828858
(3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024481
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617884
(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155024424
(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 134411876
4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557828

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The IUPAC name of (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024430) is (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is CN1CC(c2c(Br)c(Cl)nn2C)[C@@H](C(=O)Nc2ccccc2F)C1=S.
What is the InChIKey of (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The InChIKey is YJHORWNPNWUMFL-LYNSQETBSA-N. The full InChI is InChI=1S/C16H15BrClFN4OS/c1-22-7-8(13-12(17)14(18)21-23(13)2)11(16(22)25)15(24)20-10-6-4-3-5-9(10)19/h3-6,8,11H,7H2,1-2H3,(H,20,24)/t8?,11-/m0/s1.
What are the key properties of (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 445.75 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).