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

C17H17BrClFN4O3 — CID 154617823

IUPAC(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1nn(C)c(Cl)c1Br
InChIInChI=1S/C17H17BrClFN4O3/c1-23-7-8(13-12(18)15(19)24(2)22-13)11(17(23)26)16(25)21-10-6-4-5-9(20)14(10)27-3/h4-6,8,11H,7H2,1-3H3,(H,21,25)/t8-,11-/m0/s1
InChIKeyBODNJVGGNKFHQF-KWQFWETISA-N
MW459.70 g/mol
LogP2.79
Rot. Bonds4

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

(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617823) has the molecular formula C17H17BrClFN4O3 and a molecular weight of 459.70 g/mol. Its IUPAC name is (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154617823
Molecular FormulaC17H17BrClFN4O3
Molecular Weight459.70 g/mol
Exact Mass458.02
IUPAC Name(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1nn(C)c(Cl)c1Br
InChIInChI=1S/C17H17BrClFN4O3/c1-23-7-8(13-12(18)15(19)24(2)22-13)11(17(23)26)16(25)21-10-6-4-5-9(20)14(10)27-3/h4-6,8,11H,7H2,1-3H3,(H,21,25)/t8-,11-/m0/s1
InChIKeyBODNJVGGNKFHQF-KWQFWETISA-N
XLogP2.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154617823) is (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is COc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1nn(C)c(Cl)c1Br.
What is the InChIKey of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is BODNJVGGNKFHQF-KWQFWETISA-N. The full InChI is InChI=1S/C17H17BrClFN4O3/c1-23-7-8(13-12(18)15(19)24(2)22-13)11(17(23)26)16(25)21-10-6-4-5-9(20)14(10)27-3/h4-6,8,11H,7H2,1-3H3,(H,21,25)/t8-,11-/m0/s1.
What are the key properties of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 459.70 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).