(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C14H13BrClFN4O2S — CID 154617860

IUPAC(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2c(Br)nn(C)c2Cl)[C@@H](C(=O)Nc2ccsc2F)C1=O
InChIInChI=1S/C14H13BrClFN4O2S/c1-20-5-6(8-10(15)19-21(2)11(8)16)9(14(20)23)13(22)18-7-3-4-24-12(7)17/h3-4,6,9H,5H2,1-2H3,(H,18,22)/t6-,9+/m1/s1
InChIKeyVWBPIKBBZGRXQW-MUWHJKNJSA-N
MW435.71 g/mol
LogP2.85
Rot. Bonds3

About (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617860) has the molecular formula C14H13BrClFN4O2S and a molecular weight of 435.71 g/mol. Its IUPAC name is (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154617860
Molecular FormulaC14H13BrClFN4O2S
Molecular Weight435.71 g/mol
Exact Mass433.96
IUPAC Name(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2c(Br)nn(C)c2Cl)[C@@H](C(=O)Nc2ccsc2F)C1=O
InChIInChI=1S/C14H13BrClFN4O2S/c1-20-5-6(8-10(15)19-21(2)11(8)16)9(14(20)23)13(22)18-7-3-4-24-12(7)17/h3-4,6,9H,5H2,1-2H3,(H,18,22)/t6-,9+/m1/s1
InChIKeyVWBPIKBBZGRXQW-MUWHJKNJSA-N
XLogP2.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617973
(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617893
(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide
CID 155039358
4-(3-chloro-1-methylpyrazol-5-yl)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557849
(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)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
(3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024458
4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557828
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 154617851
(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024430

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154617860) is (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2c(Br)nn(C)c2Cl)[C@@H](C(=O)Nc2ccsc2F)C1=O.
What is the InChIKey of (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is VWBPIKBBZGRXQW-MUWHJKNJSA-N. The full InChI is InChI=1S/C14H13BrClFN4O2S/c1-20-5-6(8-10(15)19-21(2)11(8)16)9(14(20)23)13(22)18-7-3-4-24-12(7)17/h3-4,6,9H,5H2,1-2H3,(H,18,22)/t6-,9+/m1/s1.
What are the key properties of (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 435.71 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).