4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C16H16BrClF2N4O2 — CID 154673470

IUPAC4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1CC[C@@H](C(=O)Nc2ccc(F)cc2F)C1=O.Cn1cc(Br)c(Cl)n1
InChIInChI=1S/C12H12F2N2O2.C4H4BrClN2/c1-16-5-4-8(12(16)18)11(17)15-10-3-2-7(13)6-9(10)14;1-8-2-3(5)4(6)7-8/h2-3,6,8H,4-5H2,1H3,(H,15,17);2H,1H3/t8-;/m0./s1
InChIKeySFGOCQSXTZONTO-QRPNPIFTSA-N
MW449.68 g/mol
LogP3.22
Rot. Bonds2

About 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154673470) has the molecular formula C16H16BrClF2N4O2 and a molecular weight of 449.68 g/mol. Its IUPAC name is 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154673470
Molecular FormulaC16H16BrClF2N4O2
Molecular Weight449.68 g/mol
Exact Mass448.01
IUPAC Name4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1CC[C@@H](C(=O)Nc2ccc(F)cc2F)C1=O.Cn1cc(Br)c(Cl)n1
InChIInChI=1S/C12H12F2N2O2.C4H4BrClN2/c1-16-5-4-8(12(16)18)11(17)15-10-3-2-7(13)6-9(10)14;1-8-2-3(5)4(6)7-8/h2-3,6,8H,4-5H2,1H3,(H,15,17);2H,1H3/t8-;/m0./s1
InChIKeySFGOCQSXTZONTO-QRPNPIFTSA-N
XLogP3.22
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.68
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055305
(3R)-N-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991057
4-(3-chloro-1-methylpyrazol-5-yl)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557849
1-N,4-N-bis(2,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 26722049
(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one
CID 99824677
2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,4-difluorophenyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072230
N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;1-methyl-5-(trifluoromethyl)pyrazole
CID 154673848
(3S)-1-methyl-2-oxo-N-phenylpyrrolidine-3-carboxamide
CID 129405236
1-N,2-N-bis(2,4-difluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144111
N'-cyclohexyl-N-(2,4-difluorophenyl)-N'-methyloxamide
CID 108503869
N-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 9209583
N-(2-bromo-4-fluorophenyl)-1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 55796665

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154673470) is 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1CC[C@@H](C(=O)Nc2ccc(F)cc2F)C1=O.Cn1cc(Br)c(Cl)n1.
What is the InChIKey of 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is SFGOCQSXTZONTO-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H12F2N2O2.C4H4BrClN2/c1-16-5-4-8(12(16)18)11(17)15-10-3-2-7(13)6-9(10)14;1-8-2-3(5)4(6)7-8/h2-3,6,8H,4-5H2,1H3,(H,15,17);2H,1H3/t8-;/m0./s1.
What are the key properties of 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 449.68 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154673470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).