(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

C17H15BrClF3N4O3 — CID 154617873

IUPAC(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2nn(C)c(Cl)c2Br)[C@@H](C(=O)Nc2cccc(F)c2OC(F)F)C1=O
InChIInChI=1S/C17H15BrClF3N4O3/c1-25-6-7(12-11(18)14(19)26(2)24-12)10(16(25)28)15(27)23-9-5-3-4-8(20)13(9)29-17(21)22/h3-5,7,10,17H,6H2,1-2H3,(H,23,27)/t7-,10-/m0/s1
InChIKeyOIPNJTZWPFCFRC-XVKPBYJWSA-N
MW495.68 g/mol
LogP3.39
Rot. Bonds5

About (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617873) has the molecular formula C17H15BrClF3N4O3 and a molecular weight of 495.68 g/mol. Its IUPAC name is (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154617873
Molecular FormulaC17H15BrClF3N4O3
Molecular Weight495.68 g/mol
Exact Mass494.00
IUPAC Name(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2nn(C)c(Cl)c2Br)[C@@H](C(=O)Nc2cccc(F)c2OC(F)F)C1=O
InChIInChI=1S/C17H15BrClF3N4O3/c1-25-6-7(12-11(18)14(19)26(2)24-12)10(16(25)28)15(27)23-9-5-3-4-8(20)13(9)29-17(21)22/h3-5,7,10,17H,6H2,1-2H3,(H,23,27)/t7-,10-/m0/s1
InChIKeyOIPNJTZWPFCFRC-XVKPBYJWSA-N
XLogP3.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.68
LogP ≤ 53.39
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-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154617873) is (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2nn(C)c(Cl)c2Br)[C@@H](C(=O)Nc2cccc(F)c2OC(F)F)C1=O.
What is the InChIKey of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is OIPNJTZWPFCFRC-XVKPBYJWSA-N. The full InChI is InChI=1S/C17H15BrClF3N4O3/c1-25-6-7(12-11(18)14(19)26(2)24-12)10(16(25)28)15(27)23-9-5-3-4-8(20)13(9)29-17(21)22/h3-5,7,10,17H,6H2,1-2H3,(H,23,27)/t7-,10-/m0/s1.
What are the key properties of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 495.68 g/mol, XLogP of 3.39, 5 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-[2-(difluoromethoxy)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).